2-[(2-aminophenyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one

C15H12ClN3OS — CID 43248886

IUPAC2-[(2-aminophenyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
SMILESNc1ccccc1SCc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C15H12ClN3OS/c16-10-5-6-14-18-11(7-15(20)19(14)8-10)9-21-13-4-2-1-3-12(13)17/h1-8H,9,17H2
InChIKeyXQIKIAMCDQKCOO-UHFFFAOYSA-N
MW317.80 g/mol
LogP3.22
Rot. Bonds3

About 2-[(2-aminophenyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one

2-[(2-aminophenyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one (PubChem CID 43248886) has the molecular formula C15H12ClN3OS and a molecular weight of 317.80 g/mol. Its IUPAC name is 2-[(2-aminophenyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-aminophenyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
PubChem CID43248886
Molecular FormulaC15H12ClN3OS
Molecular Weight317.80 g/mol
Exact Mass317.04
IUPAC Name2-[(2-aminophenyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
SMILESNc1ccccc1SCc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C15H12ClN3OS/c16-10-5-6-14-18-11(7-15(20)19(14)8-10)9-21-13-4-2-1-3-12(13)17/h1-8H,9,17H2
InChIKeyXQIKIAMCDQKCOO-UHFFFAOYSA-N
XLogP3.22
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-ethylbutanamide
CID 46331734
7-chloro-2-(methylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 47263113
7-chloro-2-[1-(4-chlorophenyl)ethylsulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 55989165
2-(aminomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 115026649
2-[(3-amino-2-methylpropyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 66226296
7-chloro-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 78814962
7-chloro-2-ethylpyrido[1,2-a]pyrimidin-4-one
CID 118544434
N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3,4-difluorobenzenesulfonamide
CID 46331843
1-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-(2,5-dimethylphenyl)urea
CID 46331919
methyl 2-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate
CID 46331918
N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-methoxybenzamide
CID 46331743
2-(bromomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 81223581

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminophenyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(2-aminophenyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one (CID 43248886) is 2-[(2-aminophenyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-aminophenyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(2-aminophenyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one is Nc1ccccc1SCc1cc(=O)n2cc(Cl)ccc2n1.
What is the InChIKey of 2-[(2-aminophenyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is XQIKIAMCDQKCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3OS/c16-10-5-6-14-18-11(7-15(20)19(14)8-10)9-21-13-4-2-1-3-12(13)17/h1-8H,9,17H2.
What are the key properties of 2-[(2-aminophenyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one?
2-[(2-aminophenyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 317.80 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminophenyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 43248886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).