4-(4-acetyl-1,4-diazepan-1-yl)-5-chloro-1H-pyrimidin-6-one

C11H15ClN4O2 — CID 137009347

IUPAC4-(4-acetyl-1,4-diazepan-1-yl)-5-chloro-1H-pyrimidin-6-one
SMILESCC(=O)N1CCCN(c2nc[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C11H15ClN4O2/c1-8(17)15-3-2-4-16(6-5-15)10-9(12)11(18)14-7-13-10/h7H,2-6H2,1H3,(H,13,14,18)
InChIKeyQVDBRYPLQUYMSX-UHFFFAOYSA-N
MW270.72 g/mol
LogP0.48
Rot. Bonds1

About 4-(4-acetyl-1,4-diazepan-1-yl)-5-chloro-1H-pyrimidin-6-one

4-(4-acetyl-1,4-diazepan-1-yl)-5-chloro-1H-pyrimidin-6-one (PubChem CID 137009347) has the molecular formula C11H15ClN4O2 and a molecular weight of 270.72 g/mol. Its IUPAC name is 4-(4-acetyl-1,4-diazepan-1-yl)-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-acetyl-1,4-diazepan-1-yl)-5-chloro-1H-pyrimidin-6-one
PubChem CID137009347
Molecular FormulaC11H15ClN4O2
Molecular Weight270.72 g/mol
Exact Mass270.09
IUPAC Name4-(4-acetyl-1,4-diazepan-1-yl)-5-chloro-1H-pyrimidin-6-one
SMILESCC(=O)N1CCCN(c2nc[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C11H15ClN4O2/c1-8(17)15-3-2-4-16(6-5-15)10-9(12)11(18)14-7-13-10/h7H,2-6H2,1H3,(H,13,14,18)
InChIKeyQVDBRYPLQUYMSX-UHFFFAOYSA-N
XLogP0.48
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-piperidin-1-yl-1H-pyrimidin-6-one
CID 137008987
4-(3-acetylpiperidin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 136973289
4-(4-tert-butylpiperazin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 137009378
5-chloro-4-(4-propylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 137008935
5-chloro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 136979695
1-[4-(3,5-dichloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 166604874
4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-2-one
CID 137009721
4-[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-5-chloro-1H-pyrimidin-6-one
CID 136972863
5-chloro-4-(4-piperidin-1-ylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 137009232
5-chloro-4-[(3R)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one
CID 136879306
5-chloro-4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]-1H-pyrimidin-6-one
CID 136977969
4-(4-acetyl-1,4-diazepan-1-yl)-6-chloropyrimidine-5-carbaldehyde
CID 66368769

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-1,4-diazepan-1-yl)-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-acetyl-1,4-diazepan-1-yl)-5-chloro-1H-pyrimidin-6-one (CID 137009347) is 4-(4-acetyl-1,4-diazepan-1-yl)-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-acetyl-1,4-diazepan-1-yl)-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-acetyl-1,4-diazepan-1-yl)-5-chloro-1H-pyrimidin-6-one is CC(=O)N1CCCN(c2nc[nH]c(=O)c2Cl)CC1.
What is the InChIKey of 4-(4-acetyl-1,4-diazepan-1-yl)-5-chloro-1H-pyrimidin-6-one?
The InChIKey is QVDBRYPLQUYMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O2/c1-8(17)15-3-2-4-16(6-5-15)10-9(12)11(18)14-7-13-10/h7H,2-6H2,1H3,(H,13,14,18).
What are the key properties of 4-(4-acetyl-1,4-diazepan-1-yl)-5-chloro-1H-pyrimidin-6-one?
4-(4-acetyl-1,4-diazepan-1-yl)-5-chloro-1H-pyrimidin-6-one has a molecular weight of 270.72 g/mol, XLogP of 0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-1,4-diazepan-1-yl)-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 137009347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).