6-N-(3-chloro-4-methylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;6-N-(4-cyclohexylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;4-N,4-N-dimethyl-6-N-(4-methylphenyl)-2-[4-(3-phenylmethoxyphenyl)piperazin-1-yl]pyrimidine-4,6-diamine

C79H95ClN20O — CID 90904439

About 6-N-(3-chloro-4-methylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;6-N-(4-cyclohexylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;4-N,4-N-dimethyl-6-N-(4-methylphenyl)-2-[4-(3-phenylmethoxyphenyl)piperazin-1-yl]pyrimidine-4,6-diamine

6-N-(3-chloro-4-methylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;6-N-(4-cyclohexylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;4-N,4-N-dimethyl-6-N-(4-methylphenyl)-2-[4-(3-phenylmethoxyphenyl)piperazin-1-yl]pyrimidine-4,6-diamine (PubChem CID 90904439) has the molecular formula C79H95ClN20O and a molecular weight of 1376.22 g/mol. Its IUPAC name is 6-N-(3-chloro-4-methylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;6-N-(4-cyclohexylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;4-N,4-N-dimethyl-6-N-(4-methylphenyl)-2-[4-(3-phenylmethoxyphenyl)piperazin-1-yl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-(3-chloro-4-methylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;6-N-(4-cyclohexylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;4-N,4-N-dimethyl-6-N-(4-methylphenyl)-2-[4-(3-phenylmethoxyphenyl)piperazin-1-yl]pyrimidine-4,6-diamine
• PubChem CID: 90904439
• Molecular Formula: C79H95ClN20O
• Molecular Weight: 1376.22 g/mol
• Exact Mass: 1374.77
• IUPAC Name: 6-N-(3-chloro-4-methylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;6-N-(4-cyclohexylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;4-N,4-N-dimethyl-6-N-(4-methylphenyl)-2-[4-(3-phenylmethoxyphenyl)piperazin-1-yl]pyrimidine-4,6-diamine
• SMILES: CN(C)c1cc(Nc2ccc(C3CCCCC3)cc2)nc(N2CCN(c3ccccn3)CC2)n1.Cc1ccc(Nc2cc(N(C)C)nc(N3CCN(c4cccc(OCc5ccccc5)c4)CC3)n2)cc1.Cc1ccc(Nc2cc(N(C)C)nc(N3CCN(c4ccccn4)CC3)n2)cc1Cl
• InChI: InChI=1S/C30H34N6O.C27H35N7.C22H26ClN7/c1-23-12-14-25(15-13-23)31-28-21-29(34(2)3)33-30(32-28)36-18-16-35(17-19-36)26-10-7-11-27(20-26)37-22-24-8-5-4-6-9-24;1-32(2)26-20-24(29-23-13-11-22(12-14-23)21-8-4-3-5-9-21)30-27(31-26)34-18-16-33(17-19-34)25-10-6-7-15-28-25;1-16-7-8-17(14-18(16)23)25-19-15-21(28(2)3)27-22(26-19)30-12-10-29(11-13-30)20-6-4-5-9-24-20/h4-15,20-21H,16-19,22H2,1-3H3,(H,31,32,33);6-7,10-15,20-21H,3-5,8-9,16-19H2,1-2H3,(H,29,30,31);4-9,14-15H,10-13H2,1-3H3,(H,25,26,27)
• InChIKey: PRQNNDXSXLYBHR-UHFFFAOYSA-N
• XLogP: 14.53
• TPSA: 177.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1376.22
LogP ≤ 5	14.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-chloro-4-methylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;6-N-(4-cyclohexylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;4-N,4-N-dimethyl-6-N-(4-methylphenyl)-2-[4-(3-phenylmethoxyphenyl)piperazin-1-yl]pyrimidine-4,6-diamine?

The IUPAC name of 6-N-(3-chloro-4-methylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;6-N-(4-cyclohexylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;4-N,4-N-dimethyl-6-N-(4-methylphenyl)-2-[4-(3-phenylmethoxyphenyl)piperazin-1-yl]pyrimidine-4,6-diamine (CID 90904439) is 6-N-(3-chloro-4-methylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;6-N-(4-cyclohexylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;4-N,4-N-dimethyl-6-N-(4-methylphenyl)-2-[4-(3-phenylmethoxyphenyl)piperazin-1-yl]pyrimidine-4,6-diamine.

What is the SMILES notation for 6-N-(3-chloro-4-methylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;6-N-(4-cyclohexylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;4-N,4-N-dimethyl-6-N-(4-methylphenyl)-2-[4-(3-phenylmethoxyphenyl)piperazin-1-yl]pyrimidine-4,6-diamine?

The canonical SMILES for 6-N-(3-chloro-4-methylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;6-N-(4-cyclohexylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;4-N,4-N-dimethyl-6-N-(4-methylphenyl)-2-[4-(3-phenylmethoxyphenyl)piperazin-1-yl]pyrimidine-4,6-diamine is CN(C)c1cc(Nc2ccc(C3CCCCC3)cc2)nc(N2CCN(c3ccccn3)CC2)n1.Cc1ccc(Nc2cc(N(C)C)nc(N3CCN(c4cccc(OCc5ccccc5)c4)CC3)n2)cc1.Cc1ccc(Nc2cc(N(C)C)nc(N3CCN(c4ccccn4)CC3)n2)cc1Cl.

What is the InChIKey of 6-N-(3-chloro-4-methylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;6-N-(4-cyclohexylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;4-N,4-N-dimethyl-6-N-(4-methylphenyl)-2-[4-(3-phenylmethoxyphenyl)piperazin-1-yl]pyrimidine-4,6-diamine?

The InChIKey is PRQNNDXSXLYBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O.C27H35N7.C22H26ClN7/c1-23-12-14-25(15-13-23)31-28-21-29(34(2)3)33-30(32-28)36-18-16-35(17-19-36)26-10-7-11-27(20-26)37-22-24-8-5-4-6-9-24;1-32(2)26-20-24(29-23-13-11-22(12-14-23)21-8-4-3-5-9-21)30-27(31-26)34-18-16-33(17-19-34)25-10-6-7-15-28-25;1-16-7-8-17(14-18(16)23)25-19-15-21(28(2)3)27-22(26-19)30-12-10-29(11-13-30)20-6-4-5-9-24-20/h4-15,20-21H,16-19,22H2,1-3H3,(H,31,32,33);6-7,10-15,20-21H,3-5,8-9,16-19H2,1-2H3,(H,29,30,31);4-9,14-15H,10-13H2,1-3H3,(H,25,26,27).

What are the key properties of 6-N-(3-chloro-4-methylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;6-N-(4-cyclohexylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;4-N,4-N-dimethyl-6-N-(4-methylphenyl)-2-[4-(3-phenylmethoxyphenyl)piperazin-1-yl]pyrimidine-4,6-diamine?

6-N-(3-chloro-4-methylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;6-N-(4-cyclohexylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;4-N,4-N-dimethyl-6-N-(4-methylphenyl)-2-[4-(3-phenylmethoxyphenyl)piperazin-1-yl]pyrimidine-4,6-diamine has a molecular weight of 1376.22 g/mol, XLogP of 14.53, 19 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(3-chloro-4-methylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;6-N-(4-cyclohexylphenyl)-4-N,4-N-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;4-N,4-N-dimethyl-6-N-(4-methylphenyl)-2-[4-(3-phenylmethoxyphenyl)piperazin-1-yl]pyrimidine-4,6-diamine is sourced from PubChem (CID 90904439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).