4-(4-methoxyphenyl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one

C22H19N3O3S — CID 135908852

IUPAC4-(4-methoxyphenyl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2cc(=O)[nH]c(SCc3nc(-c4ccccc4)oc3C)n2)cc1
InChIInChI=1S/C22H19N3O3S/c1-14-19(23-21(28-14)16-6-4-3-5-7-16)13-29-22-24-18(12-20(26)25-22)15-8-10-17(27-2)11-9-15/h3-12H,13H2,1-2H3,(H,24,25,26)
InChIKeyOCVFIZIMEIDYSR-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.70
Rot. Bonds6

About 4-(4-methoxyphenyl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one

4-(4-methoxyphenyl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135908852) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135908852
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name4-(4-methoxyphenyl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2cc(=O)[nH]c(SCc3nc(-c4ccccc4)oc3C)n2)cc1
InChIInChI=1S/C22H19N3O3S/c1-14-19(23-21(28-14)16-6-4-3-5-7-16)13-29-22-24-18(12-20(26)25-22)15-8-10-17(27-2)11-9-15/h3-12H,13H2,1-2H3,(H,24,25,26)
InChIKeyOCVFIZIMEIDYSR-UHFFFAOYSA-N
XLogP4.70
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136685789
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 136923110
2-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 135908868
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135413027
4-(4-methoxyphenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 135909306
4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
CID 20890471
4-(4-methoxyphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135682232
4-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 136685690
4-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-5-methyl-2-phenyl-1,3-oxazole
CID 20908483
methyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135561455
methyl 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 135561481
3-(4-methoxyphenyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]quinazolin-4-one
CID 46297542

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-methoxyphenyl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one (CID 135908852) is 4-(4-methoxyphenyl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-methoxyphenyl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one is COc1ccc(-c2cc(=O)[nH]c(SCc3nc(-c4ccccc4)oc3C)n2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is OCVFIZIMEIDYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-14-19(23-21(28-14)16-6-4-3-5-7-16)13-29-22-24-18(12-20(26)25-22)15-8-10-17(27-2)11-9-15/h3-12H,13H2,1-2H3,(H,24,25,26).
What are the key properties of 4-(4-methoxyphenyl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one?
4-(4-methoxyphenyl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 405.48 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135908852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).