1-[4-(6-chloropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone

C11H15ClN4O — CID 55002987

IUPAC1-[4-(6-chloropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2cc(Cl)ncn2)CC1
InChIInChI=1S/C11H15ClN4O/c1-9(17)15-3-2-4-16(6-5-15)11-7-10(12)13-8-14-11/h7-8H,2-6H2,1H3
InChIKeyBXNDCSUIERRQCR-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.19
Rot. Bonds1

About 1-[4-(6-chloropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone

1-[4-(6-chloropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 55002987) has the molecular formula C11H15ClN4O and a molecular weight of 254.72 g/mol. Its IUPAC name is 1-[4-(6-chloropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(6-chloropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID55002987
Molecular FormulaC11H15ClN4O
Molecular Weight254.72 g/mol
Exact Mass254.09
IUPAC Name1-[4-(6-chloropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2cc(Cl)ncn2)CC1
InChIInChI=1S/C11H15ClN4O/c1-9(17)15-3-2-4-16(6-5-15)11-7-10(12)13-8-14-11/h7-8H,2-6H2,1H3
InChIKeyBXNDCSUIERRQCR-UHFFFAOYSA-N
XLogP1.19
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 ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 138033398
1-[4-[6-(pyrrolidine-1-carbonyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 109341019
1-[4-(5-amino-4-methyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 79176493
2,2-dimethyl-1-[4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one
CID 171335437
1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
CID 122598259
1-[4-(3,5-dichloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 166604874
1-[4-(6-cyclopent-3-en-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 126850117
[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-(1-phenylcyclopropyl)methanone
CID 71873119
1-[4-(6-chloroquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 171328778
4-(4-acetyl-1,4-diazepan-1-yl)-6-chloropyrimidine-5-carbaldehyde
CID 66368769
1-[4-[6-(butylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112855082
2-(4-chlorophenyl)-1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;hydrochloride
CID 141459370

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(6-chloropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone (CID 55002987) is 1-[4-(6-chloropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(6-chloropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(6-chloropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2cc(Cl)ncn2)CC1.
What is the InChIKey of 1-[4-(6-chloropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is BXNDCSUIERRQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O/c1-9(17)15-3-2-4-16(6-5-15)11-7-10(12)13-8-14-11/h7-8H,2-6H2,1H3.
What are the key properties of 1-[4-(6-chloropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
1-[4-(6-chloropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 254.72 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 55002987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).