benzyl 4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoate

C34H33N5O7 — CID 118058749

IUPACbenzyl 4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoate
SMILESCOc1cc(N(Cc2ccc3nc(N)nc(N)c3c2C)C(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)cc(OC)c1OC
InChIInChI=1S/C34H33N5O7/c1-20-23(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/h5-17H,18-19H2,1-4H3,(H4,35,36,37,38)
InChIKeyQGNNWZGFBJSFGW-UHFFFAOYSA-N
MW623.67 g/mol
LogP5.69
Rot. Bonds10

About benzyl 4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoate

benzyl 4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoate (PubChem CID 118058749) has the molecular formula C34H33N5O7 and a molecular weight of 623.67 g/mol. Its IUPAC name is benzyl 4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoate.

Molecular Properties

Compound Namebenzyl 4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoate
PubChem CID118058749
Molecular FormulaC34H33N5O7
Molecular Weight623.67 g/mol
Exact Mass623.24
IUPAC Namebenzyl 4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoate
SMILESCOc1cc(N(Cc2ccc3nc(N)nc(N)c3c2C)C(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)cc(OC)c1OC
InChIInChI=1S/C34H33N5O7/c1-20-23(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/h5-17H,18-19H2,1-4H3,(H4,35,36,37,38)
InChIKeyQGNNWZGFBJSFGW-UHFFFAOYSA-N
XLogP5.69
TPSA161.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500623.67
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

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
(3,4,5-trimethoxyphenyl)methyl 4-(phenoxymethyl)benzoate
CID 9095553
benzyl 4-acetyloxybenzoate
CID 734064
benzyl 4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoate
CID 22076562
benzyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate
CID 19179593
(3,4,5-trimethoxyphenyl)methyl naphthalene-2-carboxylate
CID 9244590
phenyl N-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)carbamate
CID 110360643
benzyl 6-methoxy-2-methylquinoline-4-carboxylate
CID 164676582
(4-aminoquinazolin-2-yl)methyl 4-methoxybenzoate
CID 9451944
3-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybenzamide
CID 126484008
1H-benzimidazole;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine
CID 174821839
benzyl 4-[4-(4-methoxyphenyl)butanoyl]benzoate
CID 166440320

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?
The IUPAC name of benzyl 4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoate (CID 118058749) is benzyl 4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoate.
What is the SMILES notation for benzyl 4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoate?
The canonical SMILES for benzyl 4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoate is COc1cc(N(Cc2ccc3nc(N)nc(N)c3c2C)C(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)cc(OC)c1OC.
What is the InChIKey of benzyl 4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoate?
The InChIKey is QGNNWZGFBJSFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O7/c1-20-23(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/h5-17H,18-19H2,1-4H3,(H4,35,36,37,38).
What are the key properties of benzyl 4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoate?
benzyl 4-[(2,4-diamino-5-methylquinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)carbamoyl]oxybenzoate has a molecular weight of 623.67 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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 is sourced from PubChem (CID 118058749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).