4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-2-one

C9H11ClN4O2 — CID 137009721

IUPAC4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-2-one
SMILESO=C1CN(c2nc[nH]c(=O)c2Cl)CCCN1
InChIInChI=1S/C9H11ClN4O2/c10-7-8(12-5-13-9(7)16)14-3-1-2-11-6(15)4-14/h5H,1-4H2,(H,11,15)(H,12,13,16)
InChIKeyCUJHIBHPHOQDFW-UHFFFAOYSA-N
MW242.67 g/mol
LogP-0.25
Rot. Bonds1

About 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-2-one

4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-2-one (PubChem CID 137009721) has the molecular formula C9H11ClN4O2 and a molecular weight of 242.67 g/mol. Its IUPAC name is 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-2-one
PubChem CID137009721
Molecular FormulaC9H11ClN4O2
Molecular Weight242.67 g/mol
Exact Mass242.06
IUPAC Name4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-2-one
SMILESO=C1CN(c2nc[nH]c(=O)c2Cl)CCCN1
InChIInChI=1S/C9H11ClN4O2/c10-7-8(12-5-13-9(7)16)14-3-1-2-11-6(15)4-14/h5H,1-4H2,(H,11,15)(H,12,13,16)
InChIKeyCUJHIBHPHOQDFW-UHFFFAOYSA-N
XLogP-0.25
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.67
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-piperidin-1-yl-1H-pyrimidin-6-one
CID 137008987
5-chloro-4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1H-pyrimidin-6-one
CID 137009629
5-chloro-6-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid
CID 65363492
5-chloro-4-[(3R)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one
CID 136879306
4-(4-acetyl-1,4-diazepan-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 137009347
4-(2-chloro-4-pyridinyl)-1,4-diazepan-2-one
CID 103756757
4-(3,6-dichloro-1,2,4-triazin-5-yl)-1,4-diazepan-2-one
CID 81036173
4-(4-tert-butylpiperazin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 137009378
5-chloro-4-(4-piperidin-1-ylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 137009232
4-(3-acetylpiperidin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 136973289
4-(3-azabicyclo[3.3.1]nonan-3-yl)-5-chloro-1H-pyrimidin-6-one
CID 137001460
5-chloro-4-(3-piperidin-1-ylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 137009591

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-2-one?
The IUPAC name of 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-2-one (CID 137009721) is 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-2-one is O=C1CN(c2nc[nH]c(=O)c2Cl)CCCN1.
What is the InChIKey of 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-2-one?
The InChIKey is CUJHIBHPHOQDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O2/c10-7-8(12-5-13-9(7)16)14-3-1-2-11-6(15)4-14/h5H,1-4H2,(H,11,15)(H,12,13,16).
What are the key properties of 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-2-one?
4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-2-one has a molecular weight of 242.67 g/mol, XLogP of -0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-2-one is sourced from PubChem (CID 137009721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).