benzyl 4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoate;benzyl 4-(4-nitrophenoxy)carbonyloxybenzoate;4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoic acid;[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine

C180H185N31O36 — CID 158280000

About benzyl 4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoate;benzyl 4-(4-nitrophenoxy)carbonyloxybenzoate;4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoic acid;[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine

benzyl 4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoate;benzyl 4-(4-nitrophenoxy)carbonyloxybenzoate;4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoic acid;[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine (PubChem CID 158280000) has the molecular formula C180H185N31O36 and a molecular weight of 3358.64 g/mol. Its IUPAC name is benzyl 4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoate;benzyl 4-(4-nitrophenoxy)carbonyloxybenzoate;4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoic acid;[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine.

Molecular Properties

• Compound Name: benzyl 4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoate;benzyl 4-(4-nitrophenoxy)carbonyloxybenzoate;4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoic acid;[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine
• PubChem CID: 158280000
• Molecular Formula: C180H185N31O36
• Molecular Weight: 3358.64 g/mol
• Exact Mass: 3356.36
• IUPAC Name: benzyl 4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoate;benzyl 4-(4-nitrophenoxy)carbonyloxybenzoate;4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoic acid;[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine
• SMILES: CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCC3CCNCC3)c2)c(O)cc1O.COc1cc(N(Cc2ccc3nc(N)nc(N)c3c2C)C(=O)Oc2ccc(C(=O)N3CCC(CCn4ccc5cc(-n6c(-c7cc(C(C)C)c(O)cc7O)n[nH]c6=O)ccc54)CC3)cc2)cc(OC)c1OC.COc1cc(N(Cc2ccc3nc(N)nc(N)c3c2C)C(=O)Oc2ccc(C(=O)O)cc2)cc(OC)c1OC.COc1cc(N(Cc2ccc3nc(N)nc(N)c3c2C)C(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)cc(OC)c1OC.COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.O=C(Oc1ccc(C(=O)OCc2ccccc2)cc1)Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C53H56N10O9.C34H33N5O7.C27H27N5O7.C26H31N5O3.C21H15NO7.C19H23N5O3/c1-29(2)38-26-39(43(65)27-42(38)64)49-58-59-52(67)63(49)35-10-14-41-33(23-35)18-22-60(41)19-15-31-16-20-61(21-17-31)50(66)32-7-11-37(12-8-32)72-53(68)62(36-24-44(69-4)47(71-6)45(25-36)70-5)28-34-9-13-40-46(30(34)3)48(54)57-51(55)56-40;1-20-23(12-15-26-29(20)31(35)38-33(36)37-26)18-39(24-16-27(42-2)30(44-4)28(17-24)43-3)34(41)46-25-13-10-22(11-14-25)32(40)45-19-21-8-6-5-7-9-21;1-14-16(7-10-19-22(14)24(28)31-26(29)30-19)13-32(17-11-20(36-2)23(38-4)21(12-17)37-3)27(35)39-18-8-5-15(6-9-18)25(33)34;1-16(2)20-14-21(24(33)15-23(20)32)25-28-29-26(34)31(25)19-3-4-22-18(13-19)8-12-30(22)11-7-17-5-9-27-10-6-17;23-20(27-14-15-4-2-1-3-5-15)16-6-10-18(11-7-16)28-21(24)29-19-12-8-17(9-13-19)22(25)26;1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h7-14,18,22-27,29,31,64-65H,15-17,19-21,28H2,1-6H3,(H,59,67)(H4,54,55,56,57);5-17H,18-19H2,1-4H3,(H4,35,36,37,38);5-12H,13H2,1-4H3,(H,33,34)(H4,28,29,30,31);3-4,8,12-17,27,32-33H,5-7,9-11H2,1-2H3,(H,29,34);1-13H,14H2;5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
• InChIKey: GKCCDYZKJAKVNA-UHFFFAOYSA-N
• XLogP: 29.41
• TPSA: 915.74 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 59
• Rotatable Bonds: 50
• Heavy Atoms: 247
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3358.64
LogP ≤ 5	29.41
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	59

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoate;benzyl 4-(4-nitrophenoxy)carbonyloxybenzoate;4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoic acid;[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine?

The IUPAC name of benzyl 4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoate;benzyl 4-(4-nitrophenoxy)carbonyloxybenzoate;4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoic acid;[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine (CID 158280000) is benzyl 4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoate;benzyl 4-(4-nitrophenoxy)carbonyloxybenzoate;4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoic acid;[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine.

What is the SMILES notation for benzyl 4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoate;benzyl 4-(4-nitrophenoxy)carbonyloxybenzoate;4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoic acid;[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine?

The canonical SMILES for benzyl 4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoate;benzyl 4-(4-nitrophenoxy)carbonyloxybenzoate;4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoic acid;[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCC3CCNCC3)c2)c(O)cc1O.COc1cc(N(Cc2ccc3nc(N)nc(N)c3c2C)C(=O)Oc2ccc(C(=O)N3CCC(CCn4ccc5cc(-n6c(-c7cc(C(C)C)c(O)cc7O)n[nH]c6=O)ccc54)CC3)cc2)cc(OC)c1OC.COc1cc(N(Cc2ccc3nc(N)nc(N)c3c2C)C(=O)Oc2ccc(C(=O)O)cc2)cc(OC)c1OC.COc1cc(N(Cc2ccc3nc(N)nc(N)c3c2C)C(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)cc(OC)c1OC.COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.O=C(Oc1ccc(C(=O)OCc2ccccc2)cc1)Oc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of benzyl 4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoate;benzyl 4-(4-nitrophenoxy)carbonyloxybenzoate;4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoic acid;[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine?

The InChIKey is GKCCDYZKJAKVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H56N10O9.C34H33N5O7.C27H27N5O7.C26H31N5O3.C21H15NO7.C19H23N5O3/c1-29(2)38-26-39(43(65)27-42(38)64)49-58-59-52(67)63(49)35-10-14-41-33(23-35)18-22-60(41)19-15-31-16-20-61(21-17-31)50(66)32-7-11-37(12-8-32)72-53(68)62(36-24-44(69-4)47(71-6)45(25-36)70-5)28-34-9-13-40-46(30(34)3)48(54)57-51(55)56-40;1-20-23(12-15-26-29(20)31(35)38-33(36)37-26)18-39(24-16-27(42-2)30(44-4)28(17-24)43-3)34(41)46-25-13-10-22(11-14-25)32(40)45-19-21-8-6-5-7-9-21;1-14-16(7-10-19-22(14)24(28)31-26(29)30-19)13-32(17-11-20(36-2)23(38-4)21(12-17)37-3)27(35)39-18-8-5-15(6-9-18)25(33)34;1-16(2)20-14-21(24(33)15-23(20)32)25-28-29-26(34)31(25)19-3-4-22-18(13-19)8-12-30(22)11-7-17-5-9-27-10-6-17;23-20(27-14-15-4-2-1-3-5-15)16-6-10-18(11-7-16)28-21(24)29-19-12-8-17(9-13-19)22(25)26;1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h7-14,18,22-27,29,31,64-65H,15-17,19-21,28H2,1-6H3,(H,59,67)(H4,54,55,56,57);5-17H,18-19H2,1-4H3,(H4,35,36,37,38);5-12H,13H2,1-4H3,(H,33,34)(H4,28,29,30,31);3-4,8,12-17,27,32-33H,5-7,9-11H2,1-2H3,(H,29,34);1-13H,14H2;5-8,22H,9H2,1-4H3,(H4,20,21,23,24).

What are the key properties of benzyl 4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoate;benzyl 4-(4-nitrophenoxy)carbonyloxybenzoate;4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoic acid;[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine?

benzyl 4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoate;benzyl 4-(4-nitrophenoxy)carbonyloxybenzoate;4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoic acid;[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine has a molecular weight of 3358.64 g/mol, XLogP of 29.41, 50 rotatable bonds, 17 hydrogen bond donors, and 59 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoate;benzyl 4-(4-nitrophenoxy)carbonyloxybenzoate;4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoic acid;[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]phenyl] N-[(2,4-diamino-5-methylquinazolin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)carbamate;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine is sourced from PubChem (CID 158280000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).