4-N-(3-chloro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine

C16H21ClN6 — CID 22545332

IUPAC4-N-(3-chloro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
SMILESCc1c(Cl)cccc1Nc1ncnc(N2CCN(C)CC2)c1N
InChIInChI=1S/C16H21ClN6/c1-11-12(17)4-3-5-13(11)21-15-14(18)16(20-10-19-15)23-8-6-22(2)7-9-23/h3-5,10H,6-9,18H2,1-2H3,(H,19,20,21)
InChIKeyQNSYOJXXGYQRFH-UHFFFAOYSA-N
MW332.84 g/mol
LogP2.52
Rot. Bonds3

About 4-N-(3-chloro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine

4-N-(3-chloro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine (PubChem CID 22545332) has the molecular formula C16H21ClN6 and a molecular weight of 332.84 g/mol. Its IUPAC name is 4-N-(3-chloro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
PubChem CID22545332
Molecular FormulaC16H21ClN6
Molecular Weight332.84 g/mol
Exact Mass332.15
IUPAC Name4-N-(3-chloro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
SMILESCc1c(Cl)cccc1Nc1ncnc(N2CCN(C)CC2)c1N
InChIInChI=1S/C16H21ClN6/c1-11-12(17)4-3-5-13(11)21-15-14(18)16(20-10-19-15)23-8-6-22(2)7-9-23/h3-5,10H,6-9,18H2,1-2H3,(H,19,20,21)
InChIKeyQNSYOJXXGYQRFH-UHFFFAOYSA-N
XLogP2.52
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138227
4-N-(2,5-dimethylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 22546983
4-N-(2,3-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19146907
4-N-(2-chlorophenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139109
6-(4-methylpiperazin-1-yl)-4-N-pyridin-2-ylpyrimidine-4,5-diamine
CID 19138216
4-N-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138286
6-(4-benzylpiperazin-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine
CID 19139283
6-(4-benzhydrylpiperazin-1-yl)-4-N-(2,3-dimethylphenyl)pyrimidine-4,5-diamine
CID 19139592
4-N-(2,4-dichlorophenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19149844
4-N-(2,5-difluorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138304
6-N-(3-chloro-2-methylphenyl)-4-N-cycloheptylpyrimidine-4,5,6-triamine
CID 22545486
6-N-(2,3-dimethylphenyl)-4-N-(4-methylpiperazin-1-yl)pyrimidine-4,5,6-triamine
CID 19143129

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(3-chloro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine (CID 22545332) is 4-N-(3-chloro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(3-chloro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(3-chloro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine is Cc1c(Cl)cccc1Nc1ncnc(N2CCN(C)CC2)c1N.
What is the InChIKey of 4-N-(3-chloro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine?
The InChIKey is QNSYOJXXGYQRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN6/c1-11-12(17)4-3-5-13(11)21-15-14(18)16(20-10-19-15)23-8-6-22(2)7-9-23/h3-5,10H,6-9,18H2,1-2H3,(H,19,20,21).
What are the key properties of 4-N-(3-chloro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine?
4-N-(3-chloro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine has a molecular weight of 332.84 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 22545332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).