9-methyl-3-(phenyliminomethyl)-2-phenylsulfanylpyrido[1,2-a]pyrimidin-4-one

C22H17N3OS — CID 21178542

IUPAC9-methyl-3-(phenyliminomethyl)-2-phenylsulfanylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)c(/C=N/c3ccccc3)c(Sc3ccccc3)nc12
InChIInChI=1S/C22H17N3OS/c1-16-9-8-14-25-20(16)24-21(27-18-12-6-3-7-13-18)19(22(25)26)15-23-17-10-4-2-5-11-17/h2-15H,1H3/b23-15+
InChIKeyXMKKBVRHMYVBME-HZHRSRAPSA-N
MW371.47 g/mol
LogP4.90
Rot. Bonds4

About 9-methyl-3-(phenyliminomethyl)-2-phenylsulfanylpyrido[1,2-a]pyrimidin-4-one

9-methyl-3-(phenyliminomethyl)-2-phenylsulfanylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 21178542) has the molecular formula C22H17N3OS and a molecular weight of 371.47 g/mol. Its IUPAC name is 9-methyl-3-(phenyliminomethyl)-2-phenylsulfanylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name9-methyl-3-(phenyliminomethyl)-2-phenylsulfanylpyrido[1,2-a]pyrimidin-4-one
PubChem CID21178542
Molecular FormulaC22H17N3OS
Molecular Weight371.47 g/mol
Exact Mass371.11
IUPAC Name9-methyl-3-(phenyliminomethyl)-2-phenylsulfanylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)c(/C=N/c3ccccc3)c(Sc3ccccc3)nc12
InChIInChI=1S/C22H17N3OS/c1-16-9-8-14-25-20(16)24-21(27-18-12-6-3-7-13-18)19(22(25)26)15-23-17-10-4-2-5-11-17/h2-15H,1H3/b23-15+
InChIKeyXMKKBVRHMYVBME-HZHRSRAPSA-N
XLogP4.90
TPSA46.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-[(9-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3841139
2-benzylsulfanyl-3-[(3-chlorophenyl)iminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 23966314
3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(4-methylpyrimidin-2-yl)sulfanylpyrido[1,2-a]pyrimidin-4-one
CID 5426638
2-(1,3-benzoxazol-2-ylsulfanyl)-3-(benzyliminomethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 21178109
3-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-(1,3-benzothiazol-2-ylsulfanyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 4648456
3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(methylamino)pyrido[1,2-a]pyrimidin-4-one
CID 136851982
2-[4-(difluoromethylsulfanyl)anilino]-9-methyl-3-[(4-nitrophenyl)iminomethyl]pyrido[1,2-a]pyrimidin-4-one
CID 21235720
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-(2-methoxyanilino)-3-[(2-methoxyphenyl)iminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 15992185
2-(2,4-dimethylanilino)-3-[(2,4-dimethylphenyl)iminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 4080507
2-(2-hydroxyethylamino)-3-[(Z)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 136904756
2-chloro-8-methylimidazo[1,2-a]pyridine-3-carbaldehyde
CID 82529691

Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-(phenyliminomethyl)-2-phenylsulfanylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 9-methyl-3-(phenyliminomethyl)-2-phenylsulfanylpyrido[1,2-a]pyrimidin-4-one (CID 21178542) is 9-methyl-3-(phenyliminomethyl)-2-phenylsulfanylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 9-methyl-3-(phenyliminomethyl)-2-phenylsulfanylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 9-methyl-3-(phenyliminomethyl)-2-phenylsulfanylpyrido[1,2-a]pyrimidin-4-one is Cc1cccn2c(=O)c(/C=N/c3ccccc3)c(Sc3ccccc3)nc12.
What is the InChIKey of 9-methyl-3-(phenyliminomethyl)-2-phenylsulfanylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is XMKKBVRHMYVBME-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H17N3OS/c1-16-9-8-14-25-20(16)24-21(27-18-12-6-3-7-13-18)19(22(25)26)15-23-17-10-4-2-5-11-17/h2-15H,1H3/b23-15+.
What are the key properties of 9-methyl-3-(phenyliminomethyl)-2-phenylsulfanylpyrido[1,2-a]pyrimidin-4-one?
9-methyl-3-(phenyliminomethyl)-2-phenylsulfanylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 371.47 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-(phenyliminomethyl)-2-phenylsulfanylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 21178542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).