5-acetyl-6-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carbonitrile

C18H14N4O2S — CID 18203396

IUPAC5-acetyl-6-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCc2cc(=O)n3ccccc3n2)nc1C
InChIInChI=1S/C18H14N4O2S/c1-11-15(12(2)23)7-13(9-19)18(20-11)25-10-14-8-17(24)22-6-4-3-5-16(22)21-14/h3-8H,10H2,1-2H3
InChIKeyJKQCZYDRUPWSLZ-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.76
Rot. Bonds4

About 5-acetyl-6-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carbonitrile

5-acetyl-6-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 18203396) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is 5-acetyl-6-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-6-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carbonitrile
PubChem CID18203396
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Name5-acetyl-6-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCc2cc(=O)n3ccccc3n2)nc1C
InChIInChI=1S/C18H14N4O2S/c1-11-15(12(2)23)7-13(9-19)18(20-11)25-10-14-8-17(24)22-6-4-3-5-16(22)21-14/h3-8H,10H2,1-2H3
InChIKeyJKQCZYDRUPWSLZ-UHFFFAOYSA-N
XLogP2.76
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-acetyl-2-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 2325784
2-[(3-aminopyrazin-2-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 106678774
5-acetyl-2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-6-methylpyridine-3-carbonitrile
CID 24675117
N-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]acetamide
CID 51216871
5-acetyl-6-methyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]pyridine-3-carbonitrile
CID 16611673
5-acetyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 912239
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51210410
tert-butyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
CID 728682
1-(2-methylphenyl)-3-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
CID 46331989
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 18171782
5-acetyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 18171801
2-ethyl-N-[2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]butanamide
CID 46331830

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-6-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carbonitrile (CID 18203396) is 5-acetyl-6-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-6-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-6-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carbonitrile is CC(=O)c1cc(C#N)c(SCc2cc(=O)n3ccccc3n2)nc1C.
What is the InChIKey of 5-acetyl-6-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is JKQCZYDRUPWSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S/c1-11-15(12(2)23)7-13(9-19)18(20-11)25-10-14-8-17(24)22-6-4-3-5-16(22)21-14/h3-8H,10H2,1-2H3.
What are the key properties of 5-acetyl-6-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carbonitrile?
5-acetyl-6-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 350.40 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 18203396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).