2-(1,3-benzoxazol-2-ylsulfanyl)-3-(benzyliminomethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one

C24H18N4O2S — CID 21178109

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-3-(benzyliminomethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)c(/C=N/Cc3ccccc3)c(Sc3nc4ccccc4o3)nc12
InChIInChI=1S/C24H18N4O2S/c1-16-8-7-13-28-21(16)27-22(31-24-26-19-11-5-6-12-20(19)30-24)18(23(28)29)15-25-14-17-9-3-2-4-10-17/h2-13,15H,14H2,1H3/b25-15+
InChIKeyNTQKNBIEFNYAIU-MFKUBSTISA-N
MW426.50 g/mol
LogP4.91
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-3-(benzyliminomethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one

2-(1,3-benzoxazol-2-ylsulfanyl)-3-(benzyliminomethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 21178109) has the molecular formula C24H18N4O2S and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-3-(benzyliminomethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-3-(benzyliminomethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID21178109
Molecular FormulaC24H18N4O2S
Molecular Weight426.50 g/mol
Exact Mass426.12
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-3-(benzyliminomethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)c(/C=N/Cc3ccccc3)c(Sc3nc4ccccc4o3)nc12
InChIInChI=1S/C24H18N4O2S/c1-16-8-7-13-28-21(16)27-22(31-24-26-19-11-5-6-12-20(19)30-24)18(23(28)29)15-25-14-17-9-3-2-4-10-17/h2-13,15H,14H2,1H3/b25-15+
InChIKeyNTQKNBIEFNYAIU-MFKUBSTISA-N
XLogP4.91
TPSA72.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

9-methyl-3-(phenyliminomethyl)-2-phenylsulfanylpyrido[1,2-a]pyrimidin-4-one
CID 21178542
2-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methyliminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 1189624
2-benzylsulfanyl-3-[(3-chlorophenyl)iminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 23966314
3-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-(1,3-benzothiazol-2-ylsulfanyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 4648456
2-benzylsulfanyl-9-methyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 135636423
2-(furan-2-ylmethylamino)-3-(furan-2-ylmethyliminomethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 2853421
methyl 2-cyano-3-[2-(dibenzylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
CID 3784446
3-(1,3-benzoxazol-2-ylsulfanyl)-6-benzyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
CID 59240986
3-benzyl-9-hydroxy-2-methylpyrido[1,2-a]pyrimidin-4-one
CID 13243149
2-(2-phenylethyldisulfanyl)-1,3-benzoxazole
CID 164898168
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-methylphenyl)methylideneamino]acetamide
CID 935297
2-(2-hydroxyethylamino)-3-[(Z)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 136904756

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-3-(benzyliminomethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-3-(benzyliminomethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one (CID 21178109) is 2-(1,3-benzoxazol-2-ylsulfanyl)-3-(benzyliminomethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-3-(benzyliminomethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-3-(benzyliminomethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccn2c(=O)c(/C=N/Cc3ccccc3)c(Sc3nc4ccccc4o3)nc12.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-3-(benzyliminomethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is NTQKNBIEFNYAIU-MFKUBSTISA-N. The full InChI is InChI=1S/C24H18N4O2S/c1-16-8-7-13-28-21(16)27-22(31-24-26-19-11-5-6-12-20(19)30-24)18(23(28)29)15-25-14-17-9-3-2-4-10-17/h2-13,15H,14H2,1H3/b25-15+.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-3-(benzyliminomethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one?
2-(1,3-benzoxazol-2-ylsulfanyl)-3-(benzyliminomethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 426.50 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-3-(benzyliminomethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 21178109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).