(4-chlorophenyl)-[1-(2,6-diaminopyrimidin-4-yl)piperazin-2-yl]methanone

C15H17ClN6O — CID 66759004

IUPAC(4-chlorophenyl)-[1-(2,6-diaminopyrimidin-4-yl)piperazin-2-yl]methanone
SMILESNc1cc(N2CCNCC2C(=O)c2ccc(Cl)cc2)nc(N)n1
InChIInChI=1S/C15H17ClN6O/c16-10-3-1-9(2-4-10)14(23)11-8-19-5-6-22(11)13-7-12(17)20-15(18)21-13/h1-4,7,11,19H,5-6,8H2,(H4,17,18,20,21)
InChIKeyXGAIBAQSLHIEKL-UHFFFAOYSA-N
MW332.80 g/mol
LogP0.96
Rot. Bonds3

About (4-chlorophenyl)-[1-(2,6-diaminopyrimidin-4-yl)piperazin-2-yl]methanone

(4-chlorophenyl)-[1-(2,6-diaminopyrimidin-4-yl)piperazin-2-yl]methanone (PubChem CID 66759004) has the molecular formula C15H17ClN6O and a molecular weight of 332.80 g/mol. Its IUPAC name is (4-chlorophenyl)-[1-(2,6-diaminopyrimidin-4-yl)piperazin-2-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[1-(2,6-diaminopyrimidin-4-yl)piperazin-2-yl]methanone
PubChem CID66759004
Molecular FormulaC15H17ClN6O
Molecular Weight332.80 g/mol
Exact Mass332.12
IUPAC Name(4-chlorophenyl)-[1-(2,6-diaminopyrimidin-4-yl)piperazin-2-yl]methanone
SMILESNc1cc(N2CCNCC2C(=O)c2ccc(Cl)cc2)nc(N)n1
InChIInChI=1S/C15H17ClN6O/c16-10-3-1-9(2-4-10)14(23)11-8-19-5-6-22(11)13-7-12(17)20-15(18)21-13/h1-4,7,11,19H,5-6,8H2,(H4,17,18,20,21)
InChIKeyXGAIBAQSLHIEKL-UHFFFAOYSA-N
XLogP0.96
TPSA110.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.80
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(4-chlorophenyl)-(1-methylpiperazin-2-yl)methanone
CID 116919681
[1-[2-amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-2-yl]-pyridin-4-ylmethanone
CID 67123638
6-(2-carbamoylpiperazin-1-yl)-2-chloropyrimidine-4-carboxamide;hydrochloride
CID 89422597
(2R)-1-(2-chloro-6-methylpyrimidin-4-yl)piperazine-2-carboxylic acid
CID 97162747
6-piperazin-1-ylpyrimidine-2,4-diamine
CID 21363888
1-(4-carbamoyl-6-methyl-2-pyridinyl)piperazine-2-carboxamide
CID 114770103
[1-(3a,4,5,6-tetrahydroperimidin-1-yl)piperazin-2-yl]-(4-chlorophenyl)methanone
CID 70546711
1-(5-chloro-2-methylphenyl)piperazine-2-carboxylic acid
CID 83488497
ethyl 2-amino-4-[2-(pyridine-4-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-5-carboxylate
CID 71511907
ethyl 1-(6-chloropyrazin-2-yl)piperazine-2-carboxylate
CID 116650861
ethyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate
CID 10850510
2,2-dimethylpropane;methyl 2-chloro-6-(2-methoxycarbonylpiperazin-1-yl)pyrimidine-4-carboxylate
CID 144696025

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[1-(2,6-diaminopyrimidin-4-yl)piperazin-2-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[1-(2,6-diaminopyrimidin-4-yl)piperazin-2-yl]methanone (CID 66759004) is (4-chlorophenyl)-[1-(2,6-diaminopyrimidin-4-yl)piperazin-2-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[1-(2,6-diaminopyrimidin-4-yl)piperazin-2-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[1-(2,6-diaminopyrimidin-4-yl)piperazin-2-yl]methanone is Nc1cc(N2CCNCC2C(=O)c2ccc(Cl)cc2)nc(N)n1.
What is the InChIKey of (4-chlorophenyl)-[1-(2,6-diaminopyrimidin-4-yl)piperazin-2-yl]methanone?
The InChIKey is XGAIBAQSLHIEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN6O/c16-10-3-1-9(2-4-10)14(23)11-8-19-5-6-22(11)13-7-12(17)20-15(18)21-13/h1-4,7,11,19H,5-6,8H2,(H4,17,18,20,21).
What are the key properties of (4-chlorophenyl)-[1-(2,6-diaminopyrimidin-4-yl)piperazin-2-yl]methanone?
(4-chlorophenyl)-[1-(2,6-diaminopyrimidin-4-yl)piperazin-2-yl]methanone has a molecular weight of 332.80 g/mol, XLogP of 0.96, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[1-(2,6-diaminopyrimidin-4-yl)piperazin-2-yl]methanone is sourced from PubChem (CID 66759004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).