2-N-(4-chlorophenyl)-4-N,6-dimethyl-4-N-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine

C17H22ClN5 — CID 44530799

IUPAC2-N-(4-chlorophenyl)-4-N,6-dimethyl-4-N-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(N(C)C2CCN(C)C2)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H22ClN5/c1-12-10-16(23(3)15-8-9-22(2)11-15)21-17(19-12)20-14-6-4-13(18)5-7-14/h4-7,10,15H,8-9,11H2,1-3H3,(H,19,20,21)
InChIKeyGKWLOFOTVCCRKR-UHFFFAOYSA-N
MW331.85 g/mol
LogP3.32
Rot. Bonds4

About 2-N-(4-chlorophenyl)-4-N,6-dimethyl-4-N-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine

2-N-(4-chlorophenyl)-4-N,6-dimethyl-4-N-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine (PubChem CID 44530799) has the molecular formula C17H22ClN5 and a molecular weight of 331.85 g/mol. Its IUPAC name is 2-N-(4-chlorophenyl)-4-N,6-dimethyl-4-N-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-chlorophenyl)-4-N,6-dimethyl-4-N-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine
PubChem CID44530799
Molecular FormulaC17H22ClN5
Molecular Weight331.85 g/mol
Exact Mass331.16
IUPAC Name2-N-(4-chlorophenyl)-4-N,6-dimethyl-4-N-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(N(C)C2CCN(C)C2)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H22ClN5/c1-12-10-16(23(3)15-8-9-22(2)11-15)21-17(19-12)20-14-6-4-13(18)5-7-14/h4-7,10,15H,8-9,11H2,1-3H3,(H,19,20,21)
InChIKeyGKWLOFOTVCCRKR-UHFFFAOYSA-N
XLogP3.32
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-N-(4-chlorophenyl)-4-N,6-dimethyl-4-N-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chlorophenyl)-4-N,6-dimethyl-4-N-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-chlorophenyl)-4-N,6-dimethyl-4-N-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine (CID 44530799) is 2-N-(4-chlorophenyl)-4-N,6-dimethyl-4-N-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-chlorophenyl)-4-N,6-dimethyl-4-N-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-chlorophenyl)-4-N,6-dimethyl-4-N-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine is Cc1cc(N(C)C2CCN(C)C2)nc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-N-(4-chlorophenyl)-4-N,6-dimethyl-4-N-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine?
The InChIKey is GKWLOFOTVCCRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5/c1-12-10-16(23(3)15-8-9-22(2)11-15)21-17(19-12)20-14-6-4-13(18)5-7-14/h4-7,10,15H,8-9,11H2,1-3H3,(H,19,20,21).
What are the key properties of 2-N-(4-chlorophenyl)-4-N,6-dimethyl-4-N-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine?
2-N-(4-chlorophenyl)-4-N,6-dimethyl-4-N-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine has a molecular weight of 331.85 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chlorophenyl)-4-N,6-dimethyl-4-N-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44530799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).