N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-ethylbutanamide

C21H22ClN3O2S — CID 46331734

IUPACN-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccccc1SCc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C21H22ClN3O2S/c1-3-14(4-2)21(27)24-17-7-5-6-8-18(17)28-13-16-11-20(26)25-12-15(22)9-10-19(25)23-16/h5-12,14H,3-4,13H2,1-2H3,(H,24,27)
InChIKeyIICLLHOGTMSKNU-UHFFFAOYSA-N
MW415.95 g/mol
LogP5.01
Rot. Bonds7

About N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-ethylbutanamide

N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-ethylbutanamide (PubChem CID 46331734) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-ethylbutanamide
PubChem CID46331734
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC NameN-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccccc1SCc1cc(=O)n2cc(Cl)ccc2n1
InChIInChI=1S/C21H22ClN3O2S/c1-3-14(4-2)21(27)24-17-7-5-6-8-18(17)28-13-16-11-20(26)25-12-15(22)9-10-19(25)23-16/h5-12,14H,3-4,13H2,1-2H3,(H,24,27)
InChIKeyIICLLHOGTMSKNU-UHFFFAOYSA-N
XLogP5.01
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.95
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-ethylbutanamide with MolForge

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Related Compounds

2-ethyl-N-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]butanamide
CID 46331830
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
methyl 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate
CID 46331929
1-(1,3-benzodioxol-5-yl)-3-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
CID 46331936
2-[(2-aminophenyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 43248886
N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3,4-difluorobenzenesulfonamide
CID 46331843
1-(2-methylphenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
CID 46331989
1-(4-fluorophenyl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
CID 46331968
7-chloro-2-ethylpyrido[1,2-a]pyrimidin-4-one
CID 118544434
7-chloro-2-(methylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 47263113

Frequently Asked Questions

What is the IUPAC name of N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-ethylbutanamide?
The IUPAC name of N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-ethylbutanamide (CID 46331734) is N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-ethylbutanamide.
What is the SMILES notation for N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-ethylbutanamide?
The canonical SMILES for N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1ccccc1SCc1cc(=O)n2cc(Cl)ccc2n1.
What is the InChIKey of N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-ethylbutanamide?
The InChIKey is IICLLHOGTMSKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-3-14(4-2)21(27)24-17-7-5-6-8-18(17)28-13-16-11-20(26)25-12-15(22)9-10-19(25)23-16/h5-12,14H,3-4,13H2,1-2H3,(H,24,27).
What are the key properties of N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-ethylbutanamide?
N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-ethylbutanamide has a molecular weight of 415.95 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-ethylbutanamide is sourced from PubChem (CID 46331734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).