2-chloro-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one

C9H11ClN2O — CID 83819077

IUPAC2-chloro-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESO=c1cc(Cl)nc2n1CCCCC2
InChIInChI=1S/C9H11ClN2O/c10-7-6-9(13)12-5-3-1-2-4-8(12)11-7/h6H,1-5H2
InChIKeyKGEYBMNJVOXNSN-UHFFFAOYSA-N
MW198.65 g/mol
LogP1.62
Rot. Bonds

About 2-chloro-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one

2-chloro-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (PubChem CID 83819077) has the molecular formula C9H11ClN2O and a molecular weight of 198.65 g/mol. Its IUPAC name is 2-chloro-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.

Molecular Properties

Compound Name2-chloro-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
PubChem CID83819077
Molecular FormulaC9H11ClN2O
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC Name2-chloro-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESO=c1cc(Cl)nc2n1CCCCC2
InChIInChI=1S/C9H11ClN2O/c10-7-6-9(13)12-5-3-1-2-4-8(12)11-7/h6H,1-5H2
InChIKeyKGEYBMNJVOXNSN-UHFFFAOYSA-N
XLogP1.62
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-7,8,9,10-tetrahydropyrimido[1,2-a]azepin-4(6H)-one
CID 718922
7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 13149276
7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one
CID 70539716
6-Chloro-2,3-diethylpyrimidin-4-one
CID 114584343
6-Chloro-3-(2-oxopropyl)-2-pentylpyrimidin-4-one
CID 129197975
2-Chloro-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 83817408
2-bromo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 83825055
6-Chloro-2-ethyl-3-hept-6-enylpyrimidin-4-one
CID 107010014
6-Chloro-2-methyl-3-pentan-2-ylpyrimidin-4-one
CID 107885721
6-Chloro-2-ethyl-3-octylpyrimidin-4-one
CID 113604480
6-Chloro-3-octyl-2-propan-2-ylpyrimidin-4-one
CID 113604590
6-Chloro-3-heptyl-2-propan-2-ylpyrimidin-4-one
CID 113604609

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The IUPAC name of 2-chloro-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (CID 83819077) is 2-chloro-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.
What is the SMILES notation for 2-chloro-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The canonical SMILES for 2-chloro-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is O=c1cc(Cl)nc2n1CCCCC2.
What is the InChIKey of 2-chloro-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The InChIKey is KGEYBMNJVOXNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O/c10-7-6-9(13)12-5-3-1-2-4-8(12)11-7/h6H,1-5H2.
What are the key properties of 2-chloro-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
2-chloro-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one has a molecular weight of 198.65 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is sourced from PubChem (CID 83819077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).