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

C9H11BrN2O — CID 83825055

IUPAC2-bromo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESO=c1cc(Br)nc2n1CCCCC2
InChIInChI=1S/C9H11BrN2O/c10-7-6-9(13)12-5-3-1-2-4-8(12)11-7/h6H,1-5H2
InChIKeyXJFHKKCHQFCJCP-UHFFFAOYSA-N
MW243.10 g/mol
LogP1.73
Rot. Bonds

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

2-bromo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (PubChem CID 83825055) has the molecular formula C9H11BrN2O and a molecular weight of 243.10 g/mol. Its IUPAC name is 2-bromo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.

Molecular Properties

Compound Name2-bromo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
PubChem CID83825055
Molecular FormulaC9H11BrN2O
Molecular Weight243.10 g/mol
Exact Mass242.01
IUPAC Name2-bromo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESO=c1cc(Br)nc2n1CCCCC2
InChIInChI=1S/C9H11BrN2O/c10-7-6-9(13)12-5-3-1-2-4-8(12)11-7/h6H,1-5H2
InChIKeyXJFHKKCHQFCJCP-UHFFFAOYSA-N
XLogP1.73
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 51.73
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
2-chloro-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 83819077
2-Bromo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 83823746
2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one;hydrate
CID 134116242
2-amino-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 134116243

Frequently Asked Questions

What is the IUPAC name of 2-bromo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The IUPAC name of 2-bromo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (CID 83825055) is 2-bromo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.
What is the SMILES notation for 2-bromo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The canonical SMILES for 2-bromo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is O=c1cc(Br)nc2n1CCCCC2.
What is the InChIKey of 2-bromo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The InChIKey is XJFHKKCHQFCJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O/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-bromo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
2-bromo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one has a molecular weight of 243.10 g/mol, XLogP of 1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is sourced from PubChem (CID 83825055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).