4-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile

C19H15N3O2S — CID 136685690

IUPAC4-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
SMILESCOc1ccc(-c2cc(=O)[nH]c(SCc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C19H15N3O2S/c1-24-16-8-6-15(7-9-16)17-10-18(23)22-19(21-17)25-12-14-4-2-13(11-20)3-5-14/h2-10H,12H2,1H3,(H,21,22,23)
InChIKeyQNKNGZXULYGDFO-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.61
Rot. Bonds5

About 4-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile

4-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 136685690) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is 4-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
PubChem CID136685690
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC Name4-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
SMILESCOc1ccc(-c2cc(=O)[nH]c(SCc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C19H15N3O2S/c1-24-16-8-6-15(7-9-16)17-10-18(23)22-19(21-17)25-12-14-4-2-13(11-20)3-5-14/h2-10H,12H2,1H3,(H,21,22,23)
InChIKeyQNKNGZXULYGDFO-UHFFFAOYSA-N
XLogP3.61
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136685789
4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 141462115
4-(4-methoxyphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135682232
2-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136685686
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 136923110
methyl 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 135561481
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135413027
2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
CID 135450344
4-(4-methoxyphenyl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135908852
2-benzylsulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135530391
4-(4-methoxyphenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 135909306
2-[[4-[[5-isocyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 137100564

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile (CID 136685690) is 4-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile is COc1ccc(-c2cc(=O)[nH]c(SCc3ccc(C#N)cc3)n2)cc1.
What is the InChIKey of 4-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is QNKNGZXULYGDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S/c1-24-16-8-6-15(7-9-16)17-10-18(23)22-19(21-17)25-12-14-4-2-13(11-20)3-5-14/h2-10H,12H2,1H3,(H,21,22,23).
What are the key properties of 4-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile?
4-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 349.42 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 136685690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).