3-bromo-7-chloro-2-(chloromethyl)pyrido[1,2-a]pyrimidin-4-one

C9H5BrCl2N2O — CID 13232920

IUPAC3-bromo-7-chloro-2-(chloromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c(Br)c(CCl)nc2ccc(Cl)cn12
InChIInChI=1S/C9H5BrCl2N2O/c10-8-6(3-11)13-7-2-1-5(12)4-14(7)9(8)15/h1-2,4H,3H2
InChIKeyAABCCUTWAMPWNJ-UHFFFAOYSA-N
MW307.96 g/mol
LogP2.85
Rot. Bonds1

About 3-bromo-7-chloro-2-(chloromethyl)pyrido[1,2-a]pyrimidin-4-one

3-bromo-7-chloro-2-(chloromethyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 13232920) has the molecular formula C9H5BrCl2N2O and a molecular weight of 307.96 g/mol. Its IUPAC name is 3-bromo-7-chloro-2-(chloromethyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-bromo-7-chloro-2-(chloromethyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID13232920
Molecular FormulaC9H5BrCl2N2O
Molecular Weight307.96 g/mol
Exact Mass305.90
IUPAC Name3-bromo-7-chloro-2-(chloromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c(Br)c(CCl)nc2ccc(Cl)cn12
InChIInChI=1S/C9H5BrCl2N2O/c10-8-6(3-11)13-7-2-1-5(12)4-14(7)9(8)15/h1-2,4H,3H2
InChIKeyAABCCUTWAMPWNJ-UHFFFAOYSA-N
XLogP2.85
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.96
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

7-bromo-3-chloro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
CID 880093
7-Bromo-2-(chloromethyl)-4H-pyrido(1,2-a)pyrimidin-4-one
CID 776362
7-chloro-2-(chloromethyl)-4H-pyrido(1,2-a)pyrimidin-4-one
CID 4413815
2-(chloromethyl)-4H-pyrido(1,2-a)pyrimidin-4-one
CID 5155027
7-Bromo-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
CID 291525
7-bromo-2-chloro-4H-pyrido(1,2-a)pyrimidin-4-one
CID 3614131
8-bromo-2-(chloromethyl)-4H-pyrido(1,2-a)pyrimidin-4-one
CID 146050186
3,7-dichloro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
CID 789976
7-Chloro-2-(chloromethyl)-3-iodopyrido[1,2-a]pyrimidin-4-one
CID 59654185
2-(chloromethyl)-7-fluoro-4H-pyrido[1,2-a]pyrimidin-4-one
CID 66831359
3-bromo-2-(chloromethyl)-7-fluoro-4H-pyrido[1,2-a]pyrimidin-4-one
CID 66831405
3-bromo-2-(trifluoromethyl)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 68854792

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-chloro-2-(chloromethyl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-bromo-7-chloro-2-(chloromethyl)pyrido[1,2-a]pyrimidin-4-one (CID 13232920) is 3-bromo-7-chloro-2-(chloromethyl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-bromo-7-chloro-2-(chloromethyl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-bromo-7-chloro-2-(chloromethyl)pyrido[1,2-a]pyrimidin-4-one is O=c1c(Br)c(CCl)nc2ccc(Cl)cn12.
What is the InChIKey of 3-bromo-7-chloro-2-(chloromethyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is AABCCUTWAMPWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrCl2N2O/c10-8-6(3-11)13-7-2-1-5(12)4-14(7)9(8)15/h1-2,4H,3H2.
What are the key properties of 3-bromo-7-chloro-2-(chloromethyl)pyrido[1,2-a]pyrimidin-4-one?
3-bromo-7-chloro-2-(chloromethyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 307.96 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-chloro-2-(chloromethyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 13232920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).