2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

C17H12ClN3O2S — CID 51174039

IUPAC2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(CSc3nc4cc(Cl)ccc4o3)cc(=O)n12
InChIInChI=1S/C17H12ClN3O2S/c1-10-3-2-4-15-19-12(8-16(22)21(10)15)9-24-17-20-13-7-11(18)5-6-14(13)23-17/h2-8H,9H2,1H3
InChIKeyPGNYOTMRQPBYPB-UHFFFAOYSA-N
MW357.82 g/mol
LogP4.09
Rot. Bonds3

About 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 51174039) has the molecular formula C17H12ClN3O2S and a molecular weight of 357.82 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID51174039
Molecular FormulaC17H12ClN3O2S
Molecular Weight357.82 g/mol
Exact Mass357.03
IUPAC Name2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(CSc3nc4cc(Cl)ccc4o3)cc(=O)n12
InChIInChI=1S/C17H12ClN3O2S/c1-10-3-2-4-15-19-12(8-16(22)21(10)15)9-24-17-20-13-7-11(18)5-6-14(13)23-17/h2-8H,9H2,1H3
InChIKeyPGNYOTMRQPBYPB-UHFFFAOYSA-N
XLogP4.09
TPSA60.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 92718982
4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one
CID 52888099
[(1S)-1-(4-chlorophenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium
CID 8710605
[(1R)-1-(4-chlorophenyl)ethyl]-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium
CID 8710607
2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-chloro-1,3-benzoxazole
CID 2493472
2-benzyl-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 11470702
6-methyl-2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51245265
2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 8916555
2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 46805740
5-chloro-2-(2-methylprop-2-enylsulfanyl)-1,3-benzoxazole
CID 47105865
5-chloro-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3-benzoxazole
CID 2408981
2-[[4-(ethylamino)quinazolin-2-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 46675993

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (CID 51174039) is 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccc2nc(CSc3nc4cc(Cl)ccc4o3)cc(=O)n12.
What is the InChIKey of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is PGNYOTMRQPBYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O2S/c1-10-3-2-4-15-19-12(8-16(22)21(10)15)9-24-17-20-13-7-11(18)5-6-14(13)23-17/h2-8H,9H2,1H3.
What are the key properties of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 357.82 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 51174039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).