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

C22H20N4O4S — CID 135908868

IUPAC2-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-4-yl-1H-pyrimidin-6-one
SMILESCOc1cccc(-c2nc(CSc3nc(-c4ccncc4)cc(=O)[nH]3)c(C)o2)c1OC
InChIInChI=1S/C22H20N4O4S/c1-13-17(24-21(30-13)15-5-4-6-18(28-2)20(15)29-3)12-31-22-25-16(11-19(27)26-22)14-7-9-23-10-8-14/h4-11H,12H2,1-3H3,(H,25,26,27)
InChIKeyPYJGTEWXHMLBPA-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.10
Rot. Bonds7

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

2-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-4-yl-1H-pyrimidin-6-one (PubChem CID 135908868) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-4-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-4-yl-1H-pyrimidin-6-one
PubChem CID135908868
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name2-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-4-yl-1H-pyrimidin-6-one
SMILESCOc1cccc(-c2nc(CSc3nc(-c4ccncc4)cc(=O)[nH]3)c(C)o2)c1OC
InChIInChI=1S/C22H20N4O4S/c1-13-17(24-21(30-13)15-5-4-6-18(28-2)20(15)29-3)12-31-22-25-16(11-19(27)26-22)14-7-9-23-10-8-14/h4-11H,12H2,1-3H3,(H,25,26,27)
InChIKeyPYJGTEWXHMLBPA-UHFFFAOYSA-N
XLogP4.10
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

4-(4-methoxyphenyl)-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135908852
2-[(2-methoxyphenyl)methyl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 135494244
4-(2,3-dimethoxyphenyl)-2-ethyl-1H-pyrimidin-6-one
CID 136770020
4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136685789
4-(4-methoxyphenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 135909306
(1S)-N-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-(3-methoxyphenyl)-N-methylethanamine
CID 42189949
4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
CID 20890471
5-benzyl-4-methyl-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 135908899
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 136923110
(3aR,6aR)-3-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98314328
(3aS,6aR)-3-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98314330
(3S)-4-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1-ethyl-3-methylpiperazin-2-one
CID 25278696

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-4-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-4-yl-1H-pyrimidin-6-one (CID 135908868) is 2-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-4-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-4-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-4-yl-1H-pyrimidin-6-one is COc1cccc(-c2nc(CSc3nc(-c4ccncc4)cc(=O)[nH]3)c(C)o2)c1OC.
What is the InChIKey of 2-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-4-yl-1H-pyrimidin-6-one?
The InChIKey is PYJGTEWXHMLBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-13-17(24-21(30-13)15-5-4-6-18(28-2)20(15)29-3)12-31-22-25-16(11-19(27)26-22)14-7-9-23-10-8-14/h4-11H,12H2,1-3H3,(H,25,26,27).
What are the key properties of 2-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-4-yl-1H-pyrimidin-6-one?
2-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-4-yl-1H-pyrimidin-6-one has a molecular weight of 436.49 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-4-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135908868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).