4-(4-methoxyphenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one

C21H18N4O3S — CID 135909306

IUPAC4-(4-methoxyphenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2cc(=O)[nH]c(SCc3nc(-c4ccccc4C)no3)n2)cc1
InChIInChI=1S/C21H18N4O3S/c1-13-5-3-4-6-16(13)20-24-19(28-25-20)12-29-21-22-17(11-18(26)23-21)14-7-9-15(27-2)10-8-14/h3-11H,12H2,1-2H3,(H,22,23,26)
InChIKeyPDCIOVKKIKRTNA-UHFFFAOYSA-N
MW406.47 g/mol
LogP4.10
Rot. Bonds6

About 4-(4-methoxyphenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one

4-(4-methoxyphenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135909306) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135909306
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name4-(4-methoxyphenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2cc(=O)[nH]c(SCc3nc(-c4ccccc4C)no3)n2)cc1
InChIInChI=1S/C21H18N4O3S/c1-13-5-3-4-6-16(13)20-24-19(28-25-20)12-29-21-22-17(11-18(26)23-21)14-7-9-15(27-2)10-8-14/h3-11H,12H2,1-2H3,(H,22,23,26)
InChIKeyPDCIOVKKIKRTNA-UHFFFAOYSA-N
XLogP4.10
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(4-methoxyphenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

4-amino-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 135417555
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
4-(4-methoxyphenyl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135908852
5-[(4-methoxyphenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 926660
4-amino-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 135417557
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135413027
4-(4-methoxyphenyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135682232
5-(4-methoxyphenyl)-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 5152913
4-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 136685690
N-(4-methoxyphenyl)-5-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 9221326
6-methoxy-3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]-1H-quinolin-2-one
CID 939351

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-methoxyphenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one (CID 135909306) is 4-(4-methoxyphenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-methoxyphenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one is COc1ccc(-c2cc(=O)[nH]c(SCc3nc(-c4ccccc4C)no3)n2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is PDCIOVKKIKRTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-13-5-3-4-6-16(13)20-24-19(28-25-20)12-29-21-22-17(11-18(26)23-21)14-7-9-15(27-2)10-8-14/h3-11H,12H2,1-2H3,(H,22,23,26).
What are the key properties of 4-(4-methoxyphenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
4-(4-methoxyphenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 406.47 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135909306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).