4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenecarboximidamide;[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]cyanamide;4-N-[3-(2-aminopyrimidin-4-yl)propyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;but-2-ynyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate;2,2-dimethylpropyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate;2-methoxyethyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate

C135H147Cl5N30O7 — CID 161357301

About 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenecarboximidamide;[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]cyanamide;4-N-[3-(2-aminopyrimidin-4-yl)propyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;but-2-ynyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate;2,2-dimethylpropyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate;2-methoxyethyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate

4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenecarboximidamide;[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]cyanamide;4-N-[3-(2-aminopyrimidin-4-yl)propyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;but-2-ynyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate;2,2-dimethylpropyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate;2-methoxyethyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate (PubChem CID 161357301) has the molecular formula C135H147Cl5N30O7 and a molecular weight of 2479.13 g/mol. Its IUPAC name is 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenecarboximidamide;[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]cyanamide;4-N-[3-(2-aminopyrimidin-4-yl)propyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;but-2-ynyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate;2,2-dimethylpropyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate;2-methoxyethyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate.

Molecular Properties

• Compound Name: 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenecarboximidamide;[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]cyanamide;4-N-[3-(2-aminopyrimidin-4-yl)propyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;but-2-ynyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate;2,2-dimethylpropyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate;2-methoxyethyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate
• PubChem CID: 161357301
• Molecular Formula: C135H147Cl5N30O7
• Molecular Weight: 2479.13 g/mol
• Exact Mass: 2475.05
• IUPAC Name: 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenecarboximidamide;[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]cyanamide;4-N-[3-(2-aminopyrimidin-4-yl)propyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;but-2-ynyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate;2,2-dimethylpropyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate;2-methoxyethyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate
• SMILES: CC#CCOC(=O)Nc1ccc(CCCc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.COCCOC(=O)Nc1ccc(CCCc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.Cc1c(Cl)cccc1-c1cc(CCCc2ccc(NC#N)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(CCCc2ccc(NC(=O)OCC(C)(C)C)cc2)nc(N)n1.Cc1cccc(-c2cc(NCCCc3ccnc(N)n3)nc(N)n2)c1C.[H]/N=C(\N)c1ccc(CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1
• InChI: InChI=1S/C26H31ClN4O2.C25H25ClN4O2.C24H27ClN4O3.C21H20ClN5.C20H21ClN6.C19H23N7/c1-17-21(9-6-10-22(17)27)23-15-20(29-24(28)31-23)8-5-7-18-11-13-19(14-12-18)30-25(32)33-16-26(2,3)4;1-3-4-15-32-25(31)29-19-13-11-18(12-14-19)7-5-8-20-16-23(30-24(27)28-20)21-9-6-10-22(26)17(21)2;1-16-20(7-4-8-21(16)25)22-15-19(27-23(26)29-22)6-3-5-17-9-11-18(12-10-17)28-24(30)32-14-13-31-2;1-14-18(6-3-7-19(14)22)20-12-17(26-21(24)27-20)5-2-4-15-8-10-16(11-9-15)25-13-23;1-12-15(3-2-4-16(12)21)17-11-18(27-20(24)26-17)25-10-9-13-5-7-14(8-6-13)19(22)23;1-12-5-3-7-15(13(12)2)16-11-17(26-19(21)25-16)22-9-4-6-14-8-10-23-18(20)24-14/h6,9-15H,5,7-8,16H2,1-4H3,(H,30,32)(H2,28,29,31);6,9-14,16H,5,7-8,15H2,1-2H3,(H,29,31)(H2,27,28,30);4,7-12,15H,3,5-6,13-14H2,1-2H3,(H,28,30)(H2,26,27,29);3,6-12,25H,2,4-5H2,1H3,(H2,24,26,27);2-8,11H,9-10H2,1H3,(H3,22,23)(H3,24,25,26,27);3,5,7-8,10-11H,4,6,9H2,1-2H3,(H2,20,23,24)(H3,21,22,25,26)
• InChIKey: VOSBTYADXVHNQR-UHFFFAOYSA-N
• XLogP: 28.09
• TPSA: 596.57 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 33
• Rotatable Bonds: 41
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2479.13
LogP ≤ 5	28.09
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenecarboximidamide;[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]cyanamide;4-N-[3-(2-aminopyrimidin-4-yl)propyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;but-2-ynyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate;2,2-dimethylpropyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate;2-methoxyethyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate?

The IUPAC name of 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenecarboximidamide;[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]cyanamide;4-N-[3-(2-aminopyrimidin-4-yl)propyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;but-2-ynyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate;2,2-dimethylpropyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate;2-methoxyethyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate (CID 161357301) is 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenecarboximidamide;[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]cyanamide;4-N-[3-(2-aminopyrimidin-4-yl)propyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;but-2-ynyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate;2,2-dimethylpropyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate;2-methoxyethyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate.

What is the SMILES notation for 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenecarboximidamide;[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]cyanamide;4-N-[3-(2-aminopyrimidin-4-yl)propyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;but-2-ynyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate;2,2-dimethylpropyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate;2-methoxyethyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate?

The canonical SMILES for 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenecarboximidamide;[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]cyanamide;4-N-[3-(2-aminopyrimidin-4-yl)propyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;but-2-ynyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate;2,2-dimethylpropyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate;2-methoxyethyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate is CC#CCOC(=O)Nc1ccc(CCCc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.COCCOC(=O)Nc1ccc(CCCc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.Cc1c(Cl)cccc1-c1cc(CCCc2ccc(NC#N)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(CCCc2ccc(NC(=O)OCC(C)(C)C)cc2)nc(N)n1.Cc1cccc(-c2cc(NCCCc3ccnc(N)n3)nc(N)n2)c1C.[H]/N=C(\N)c1ccc(CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.

What is the InChIKey of 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenecarboximidamide;[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]cyanamide;4-N-[3-(2-aminopyrimidin-4-yl)propyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;but-2-ynyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate;2,2-dimethylpropyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate;2-methoxyethyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate?

The InChIKey is VOSBTYADXVHNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O2.C25H25ClN4O2.C24H27ClN4O3.C21H20ClN5.C20H21ClN6.C19H23N7/c1-17-21(9-6-10-22(17)27)23-15-20(29-24(28)31-23)8-5-7-18-11-13-19(14-12-18)30-25(32)33-16-26(2,3)4;1-3-4-15-32-25(31)29-19-13-11-18(12-14-19)7-5-8-20-16-23(30-24(27)28-20)21-9-6-10-22(26)17(21)2;1-16-20(7-4-8-21(16)25)22-15-19(27-23(26)29-22)6-3-5-17-9-11-18(12-10-17)28-24(30)32-14-13-31-2;1-14-18(6-3-7-19(14)22)20-12-17(26-21(24)27-20)5-2-4-15-8-10-16(11-9-15)25-13-23;1-12-15(3-2-4-16(12)21)17-11-18(27-20(24)26-17)25-10-9-13-5-7-14(8-6-13)19(22)23;1-12-5-3-7-15(13(12)2)16-11-17(26-19(21)25-16)22-9-4-6-14-8-10-23-18(20)24-14/h6,9-15H,5,7-8,16H2,1-4H3,(H,30,32)(H2,28,29,31);6,9-14,16H,5,7-8,15H2,1-2H3,(H,29,31)(H2,27,28,30);4,7-12,15H,3,5-6,13-14H2,1-2H3,(H,28,30)(H2,26,27,29);3,6-12,25H,2,4-5H2,1H3,(H2,24,26,27);2-8,11H,9-10H2,1H3,(H3,22,23)(H3,24,25,26,27);3,5,7-8,10-11H,4,6,9H2,1-2H3,(H2,20,23,24)(H3,21,22,25,26).

What are the key properties of 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenecarboximidamide;[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]cyanamide;4-N-[3-(2-aminopyrimidin-4-yl)propyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;but-2-ynyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate;2,2-dimethylpropyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate;2-methoxyethyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate?

4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenecarboximidamide;[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]cyanamide;4-N-[3-(2-aminopyrimidin-4-yl)propyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;but-2-ynyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate;2,2-dimethylpropyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate;2-methoxyethyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate has a molecular weight of 2479.13 g/mol, XLogP of 28.09, 41 rotatable bonds, 15 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenecarboximidamide;[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]cyanamide;4-N-[3-(2-aminopyrimidin-4-yl)propyl]-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine;but-2-ynyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate;2,2-dimethylpropyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate;2-methoxyethyl N-[4-[3-[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]propyl]phenyl]carbamate is sourced from PubChem (CID 161357301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).