3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(4-methylpyrimidin-2-yl)sulfanylpyrido[1,2-a]pyrimidin-4-one

C15H13N5O2S — CID 5426638

IUPAC3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(4-methylpyrimidin-2-yl)sulfanylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccnc(Sc2nc3c(C)cccn3c(=O)c2/C=N\O)n1
InChIInChI=1S/C15H13N5O2S/c1-9-4-3-7-20-12(9)19-13(11(8-17-22)14(20)21)23-15-16-6-5-10(2)18-15/h3-8,22H,1-2H3/b17-8-
InChIKeyPNUCFIDIMCGKSC-IUXPMGMMSA-N
MW327.37 g/mol
LogP2.06
Rot. Bonds3

About 3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(4-methylpyrimidin-2-yl)sulfanylpyrido[1,2-a]pyrimidin-4-one

3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(4-methylpyrimidin-2-yl)sulfanylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 5426638) has the molecular formula C15H13N5O2S and a molecular weight of 327.37 g/mol. Its IUPAC name is 3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(4-methylpyrimidin-2-yl)sulfanylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(4-methylpyrimidin-2-yl)sulfanylpyrido[1,2-a]pyrimidin-4-one
PubChem CID5426638
Molecular FormulaC15H13N5O2S
Molecular Weight327.37 g/mol
Exact Mass327.08
IUPAC Name3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(4-methylpyrimidin-2-yl)sulfanylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccnc(Sc2nc3c(C)cccn3c(=O)c2/C=N\O)n1
InChIInChI=1S/C15H13N5O2S/c1-9-4-3-7-20-12(9)19-13(11(8-17-22)14(20)21)23-15-16-6-5-10(2)18-15/h3-8,22H,1-2H3/b17-8-
InChIKeyPNUCFIDIMCGKSC-IUXPMGMMSA-N
XLogP2.06
TPSA92.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(methylamino)pyrido[1,2-a]pyrimidin-4-one
CID 136851982
9-methyl-3-(phenyliminomethyl)-2-phenylsulfanylpyrido[1,2-a]pyrimidin-4-one
CID 21178542
2-(2-hydroxyethylamino)-3-[(Z)-hydroxyiminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 136904756
N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methylidene]hydroxylamine
CID 131851349
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-(4-methylpyrimidin-2-yl)sulfanylimidazo[1,2-a]pyridine-3-carbaldehyde
CID 55238198
2-(1,3-benzoxazol-2-ylsulfanyl)-3-(benzyliminomethyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 21178109
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-9-methyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 135636423
4-[2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoic acid
CID 5096650
N-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]pyridine-4-carboxamide
CID 2307745

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(4-methylpyrimidin-2-yl)sulfanylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(4-methylpyrimidin-2-yl)sulfanylpyrido[1,2-a]pyrimidin-4-one (CID 5426638) is 3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(4-methylpyrimidin-2-yl)sulfanylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(4-methylpyrimidin-2-yl)sulfanylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(4-methylpyrimidin-2-yl)sulfanylpyrido[1,2-a]pyrimidin-4-one is Cc1ccnc(Sc2nc3c(C)cccn3c(=O)c2/C=N\O)n1.
What is the InChIKey of 3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(4-methylpyrimidin-2-yl)sulfanylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is PNUCFIDIMCGKSC-IUXPMGMMSA-N. The full InChI is InChI=1S/C15H13N5O2S/c1-9-4-3-7-20-12(9)19-13(11(8-17-22)14(20)21)23-15-16-6-5-10(2)18-15/h3-8,22H,1-2H3/b17-8-.
What are the key properties of 3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(4-methylpyrimidin-2-yl)sulfanylpyrido[1,2-a]pyrimidin-4-one?
3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(4-methylpyrimidin-2-yl)sulfanylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 327.37 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-hydroxyiminomethyl]-9-methyl-2-(4-methylpyrimidin-2-yl)sulfanylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 5426638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).