2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one

C20H18N4O3S — CID 51173951

IUPAC2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ccc(Cc2nnc(SCc3cc(=O)n4cccc(C)c4n3)o2)cc1
InChIInChI=1S/C20H18N4O3S/c1-13-4-3-9-24-18(25)11-15(21-19(13)24)12-28-20-23-22-17(27-20)10-14-5-7-16(26-2)8-6-14/h3-9,11H,10,12H2,1-2H3
InChIKeyGNKRMRDBEZZQPQ-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.28
Rot. Bonds6

About 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one

2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 51173951) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID51173951
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ccc(Cc2nnc(SCc3cc(=O)n4cccc(C)c4n3)o2)cc1
InChIInChI=1S/C20H18N4O3S/c1-13-4-3-9-24-18(25)11-15(21-19(13)24)12-28-20-23-22-17(27-20)10-14-5-7-16(26-2)8-6-14/h3-9,11H,10,12H2,1-2H3
InChIKeyGNKRMRDBEZZQPQ-UHFFFAOYSA-N
XLogP3.28
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

2-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 8895594
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 46805081
6-chloro-4-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 42088176
2-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 56735072
N-carbamoyl-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7800788
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 9484318
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 46695280
1-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 30833869
2-[(4-methoxyphenyl)methyl]-5-(oxiran-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 134066520
N-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1-methylpyrrole-2-carboxamide
CID 9463404
propan-2-yl 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 102603006
3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one
CID 9457495

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one (CID 51173951) is 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one is COc1ccc(Cc2nnc(SCc3cc(=O)n4cccc(C)c4n3)o2)cc1.
What is the InChIKey of 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is GNKRMRDBEZZQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-13-4-3-9-24-18(25)11-15(21-19(13)24)12-28-20-23-22-17(27-20)10-14-5-7-16(26-2)8-6-14/h3-9,11H,10,12H2,1-2H3.
What are the key properties of 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 394.46 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 51173951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).