4-N-[(4-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

C16H21ClN6 — CID 46228101

IUPAC4-N-[(4-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
SMILESCN1CCN(c2cc(NCc3ccc(Cl)cc3)nc(N)n2)CC1
InChIInChI=1S/C16H21ClN6/c1-22-6-8-23(9-7-22)15-10-14(20-16(18)21-15)19-11-12-2-4-13(17)5-3-12/h2-5,10H,6-9,11H2,1H3,(H3,18,19,20,21)
InChIKeyZMNCLMNQEJOEDY-UHFFFAOYSA-N
MW332.84 g/mol
LogP2.08
Rot. Bonds4

About 4-N-[(4-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

4-N-[(4-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine (PubChem CID 46228101) has the molecular formula C16H21ClN6 and a molecular weight of 332.84 g/mol. Its IUPAC name is 4-N-[(4-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(4-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
PubChem CID46228101
Molecular FormulaC16H21ClN6
Molecular Weight332.84 g/mol
Exact Mass332.15
IUPAC Name4-N-[(4-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
SMILESCN1CCN(c2cc(NCc3ccc(Cl)cc3)nc(N)n2)CC1
InChIInChI=1S/C16H21ClN6/c1-22-6-8-23(9-7-22)15-10-14(20-16(18)21-15)19-11-12-2-4-13(17)5-3-12/h2-5,10H,6-9,11H2,1H3,(H3,18,19,20,21)
InChIKeyZMNCLMNQEJOEDY-UHFFFAOYSA-N
XLogP2.08
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(4-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine (CID 46228101) is 4-N-[(4-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(4-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(4-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine is CN1CCN(c2cc(NCc3ccc(Cl)cc3)nc(N)n2)CC1.
What is the InChIKey of 4-N-[(4-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine?
The InChIKey is ZMNCLMNQEJOEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN6/c1-22-6-8-23(9-7-22)15-10-14(20-16(18)21-15)19-11-12-2-4-13(17)5-3-12/h2-5,10H,6-9,11H2,1H3,(H3,18,19,20,21).
What are the key properties of 4-N-[(4-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine?
4-N-[(4-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine has a molecular weight of 332.84 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-chlorophenyl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 46228101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).