4-(6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one

C11H15ClN4O — CID 102891462

IUPAC4-(6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
SMILESCc1c(Cl)ncnc1N1CCCN(C)C(=O)C1
InChIInChI=1S/C11H15ClN4O/c1-8-10(12)13-7-14-11(8)16-5-3-4-15(2)9(17)6-16/h7H,3-6H2,1-2H3
InChIKeyQATVLYJTJSLFPH-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.11
Rot. Bonds1

About 4-(6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one

4-(6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one (PubChem CID 102891462) has the molecular formula C11H15ClN4O and a molecular weight of 254.72 g/mol. Its IUPAC name is 4-(6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
PubChem CID102891462
Molecular FormulaC11H15ClN4O
Molecular Weight254.72 g/mol
Exact Mass254.09
IUPAC Name4-(6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
SMILESCc1c(Cl)ncnc1N1CCCN(C)C(=O)C1
InChIInChI=1S/C11H15ClN4O/c1-8-10(12)13-7-14-11(8)16-5-3-4-15(2)9(17)6-16/h7H,3-6H2,1-2H3
InChIKeyQATVLYJTJSLFPH-UHFFFAOYSA-N
XLogP1.11
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-amino-5-chloropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 100652961
4-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 102891488
4-[5-bromo-6-(methylamino)pyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
CID 114072849
4-(6-chloro-5-propylpyrimidin-4-yl)-1-methylpiperazin-2-one
CID 64693496
4-(5-amino-6-methoxypyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 102888328
4-(6-amino-5-nitropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 102887830
1-methyl-4-[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]-1,4-diazepan-2-one
CID 102887875
4-[6-(ethylamino)-5-propylpyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
CID 102887860
4-chloro-6-(3,4-dimethoxypyrrolidin-1-yl)-5-methylpyrimidine
CID 103536649
2-(6-chloro-5-methylpyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115561001
4-chloro-6-(3-methoxypiperidin-1-yl)-5-methylpyrimidine
CID 102963245
5-amino-6-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile
CID 103469314

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one (CID 102891462) is 4-(6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one is Cc1c(Cl)ncnc1N1CCCN(C)C(=O)C1.
What is the InChIKey of 4-(6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is QATVLYJTJSLFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O/c1-8-10(12)13-7-14-11(8)16-5-3-4-15(2)9(17)6-16/h7H,3-6H2,1-2H3.
What are the key properties of 4-(6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one?
4-(6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 254.72 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-5-methylpyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102891462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).