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

C77H92ClN19O2 — CID 90714404

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

2-(4-benzylpiperazin-1-yl)-6-N-(3-chloro-4-methylphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine;4-N,4-N-dimethyl-6-N-(3-phenylmethoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-4-N,4-N-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine (PubChem CID 90714404) has the molecular formula C77H92ClN19O2 and a molecular weight of 1351.17 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-6-N-(3-chloro-4-methylphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine;4-N,4-N-dimethyl-6-N-(3-phenylmethoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-4-N,4-N-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-(4-benzylpiperazin-1-yl)-6-N-(3-chloro-4-methylphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine;4-N,4-N-dimethyl-6-N-(3-phenylmethoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-4-N,4-N-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine
• PubChem CID: 90714404
• Molecular Formula: C77H92ClN19O2
• Molecular Weight: 1351.17 g/mol
• Exact Mass: 1349.74
• IUPAC Name: 2-(4-benzylpiperazin-1-yl)-6-N-(3-chloro-4-methylphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine;4-N,4-N-dimethyl-6-N-(3-phenylmethoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-4-N,4-N-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine
• SMILES: CN(C)c1cc(Nc2cccc(OCc3ccccc3)c2)nc(N2CCN(c3ccccn3)CC2)n1.COc1cccc(CN2CCN(c3nc(Nc4ccc(C)cc4)cc(N(C)C)n3)CC2)c1.Cc1ccc(Nc2cc(N(C)C)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1Cl
• InChI: InChI=1S/C28H31N7O.C25H32N6O.C24H29ClN6/c1-33(2)27-20-25(30-23-11-8-12-24(19-23)36-21-22-9-4-3-5-10-22)31-28(32-27)35-17-15-34(16-18-35)26-13-6-7-14-29-26;1-19-8-10-21(11-9-19)26-23-17-24(29(2)3)28-25(27-23)31-14-12-30(13-15-31)18-20-6-5-7-22(16-20)32-4;1-18-9-10-20(15-21(18)25)26-22-16-23(29(2)3)28-24(27-22)31-13-11-30(12-14-31)17-19-7-5-4-6-8-19/h3-14,19-20H,15-18,21H2,1-2H3,(H,30,31,32);5-11,16-17H,12-15,18H2,1-4H3,(H,26,27,28);4-10,15-16H,11-14,17H2,1-3H3,(H,26,27,28)
• InChIKey: OOLSLWDONWVHLC-UHFFFAOYSA-N
• XLogP: 13.08
• TPSA: 173.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1351.17
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

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

The IUPAC name of 2-(4-benzylpiperazin-1-yl)-6-N-(3-chloro-4-methylphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine;4-N,4-N-dimethyl-6-N-(3-phenylmethoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-4-N,4-N-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine (CID 90714404) is 2-(4-benzylpiperazin-1-yl)-6-N-(3-chloro-4-methylphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine;4-N,4-N-dimethyl-6-N-(3-phenylmethoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-4-N,4-N-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine.

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

The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-6-N-(3-chloro-4-methylphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine;4-N,4-N-dimethyl-6-N-(3-phenylmethoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-4-N,4-N-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine is CN(C)c1cc(Nc2cccc(OCc3ccccc3)c2)nc(N2CCN(c3ccccn3)CC2)n1.COc1cccc(CN2CCN(c3nc(Nc4ccc(C)cc4)cc(N(C)C)n3)CC2)c1.Cc1ccc(Nc2cc(N(C)C)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1Cl.

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

The InChIKey is OOLSLWDONWVHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O.C25H32N6O.C24H29ClN6/c1-33(2)27-20-25(30-23-11-8-12-24(19-23)36-21-22-9-4-3-5-10-22)31-28(32-27)35-17-15-34(16-18-35)26-13-6-7-14-29-26;1-19-8-10-21(11-9-19)26-23-17-24(29(2)3)28-25(27-23)31-14-12-30(13-15-31)18-20-6-5-7-22(16-20)32-4;1-18-9-10-20(15-21(18)25)26-22-16-23(29(2)3)28-24(27-22)31-13-11-30(12-14-31)17-19-7-5-4-6-8-19/h3-14,19-20H,15-18,21H2,1-2H3,(H,30,31,32);5-11,16-17H,12-15,18H2,1-4H3,(H,26,27,28);4-10,15-16H,11-14,17H2,1-3H3,(H,26,27,28).

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

2-(4-benzylpiperazin-1-yl)-6-N-(3-chloro-4-methylphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine;4-N,4-N-dimethyl-6-N-(3-phenylmethoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-4-N,4-N-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine has a molecular weight of 1351.17 g/mol, XLogP of 13.08, 21 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzylpiperazin-1-yl)-6-N-(3-chloro-4-methylphenyl)-4-N,4-N-dimethylpyrimidine-4,6-diamine;4-N,4-N-dimethyl-6-N-(3-phenylmethoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine;2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-4-N,4-N-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 90714404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).