5-(4-chlorophenyl)-4-N-(2,6-dimethylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine

C23H27ClN6 — CID 42643048

IUPAC5-(4-chlorophenyl)-4-N-(2,6-dimethylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine
SMILESCc1cccc(C)c1Nc1nc(N2CCN(C)CC2)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H27ClN6/c1-15-5-4-6-16(2)20(15)26-22-19(17-7-9-18(24)10-8-17)21(25)27-23(28-22)30-13-11-29(3)12-14-30/h4-10H,11-14H2,1-3H3,(H3,25,26,27,28)
InChIKeyNHWPZDWCGMGZTL-UHFFFAOYSA-N
MW422.96 g/mol
LogP4.49
Rot. Bonds4

About 5-(4-chlorophenyl)-4-N-(2,6-dimethylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine

5-(4-chlorophenyl)-4-N-(2,6-dimethylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine (PubChem CID 42643048) has the molecular formula C23H27ClN6 and a molecular weight of 422.96 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-N-(2,6-dimethylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-N-(2,6-dimethylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine
PubChem CID42643048
Molecular FormulaC23H27ClN6
Molecular Weight422.96 g/mol
Exact Mass422.20
IUPAC Name5-(4-chlorophenyl)-4-N-(2,6-dimethylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine
SMILESCc1cccc(C)c1Nc1nc(N2CCN(C)CC2)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H27ClN6/c1-15-5-4-6-16(2)20(15)26-22-19(17-7-9-18(24)10-8-17)21(25)27-23(28-22)30-13-11-29(3)12-14-30/h4-10H,11-14H2,1-3H3,(H3,25,26,27,28)
InChIKeyNHWPZDWCGMGZTL-UHFFFAOYSA-N
XLogP4.49
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-N-(2,6-dimethylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine?
The IUPAC name of 5-(4-chlorophenyl)-4-N-(2,6-dimethylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine (CID 42643048) is 5-(4-chlorophenyl)-4-N-(2,6-dimethylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-(4-chlorophenyl)-4-N-(2,6-dimethylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-(4-chlorophenyl)-4-N-(2,6-dimethylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine is Cc1cccc(C)c1Nc1nc(N2CCN(C)CC2)nc(N)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-N-(2,6-dimethylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine?
The InChIKey is NHWPZDWCGMGZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6/c1-15-5-4-6-16(2)20(15)26-22-19(17-7-9-18(24)10-8-17)21(25)27-23(28-22)30-13-11-29(3)12-14-30/h4-10H,11-14H2,1-3H3,(H3,25,26,27,28).
What are the key properties of 5-(4-chlorophenyl)-4-N-(2,6-dimethylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine?
5-(4-chlorophenyl)-4-N-(2,6-dimethylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine has a molecular weight of 422.96 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-N-(2,6-dimethylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 42643048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).