2-benzylsulfanyl-3-[(phenylhydrazinylidene)methyl]pyrido[1,2-a]pyrimidin-4-one

C22H18N4OS — CID 4649514

IUPAC2-benzylsulfanyl-3-[(phenylhydrazinylidene)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c(C=NNc2ccccc2)c(SCc2ccccc2)nc2ccccn12
InChIInChI=1S/C22H18N4OS/c27-22-19(15-23-25-18-11-5-2-6-12-18)21(24-20-13-7-8-14-26(20)22)28-16-17-9-3-1-4-10-17/h1-15,25H,16H2
InChIKeyCLFWATZCANPBRZ-UHFFFAOYSA-N
MW386.48 g/mol
LogP4.43
Rot. Bonds6

About 2-benzylsulfanyl-3-[(phenylhydrazinylidene)methyl]pyrido[1,2-a]pyrimidin-4-one

2-benzylsulfanyl-3-[(phenylhydrazinylidene)methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 4649514) has the molecular formula C22H18N4OS and a molecular weight of 386.48 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-[(phenylhydrazinylidene)methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3-[(phenylhydrazinylidene)methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID4649514
Molecular FormulaC22H18N4OS
Molecular Weight386.48 g/mol
Exact Mass386.12
IUPAC Name2-benzylsulfanyl-3-[(phenylhydrazinylidene)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c(C=NNc2ccccc2)c(SCc2ccccc2)nc2ccccn12
InChIInChI=1S/C22H18N4OS/c27-22-19(15-23-25-18-11-5-2-6-12-18)21(24-20-13-7-8-14-26(20)22)28-16-17-9-3-1-4-10-17/h1-15,25H,16H2
InChIKeyCLFWATZCANPBRZ-UHFFFAOYSA-N
XLogP4.43
TPSA58.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-benzylsulfanyl-3-(hydroxyiminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 681403
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-chloro-3-[(Z)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 6018685
2-(dibenzylamino)-3-[(E)-hydroxyiminomethyl]pyrido[1,2-a]pyrimidin-4-one
CID 177415618
2-benzylsulfanyl-3-[(3-chlorophenyl)iminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 23966314
N-[(Z)-[2-[benzyl(methyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-2-hydroxybenzamide
CID 5447886
2-anilino-3-[(4-chlorophenyl)iminomethyl]pyrido[1,2-a]pyrimidin-4-one
CID 1159741
N-[(E)-[4-oxo-2-(1-phenyltetrazol-5-yl)sulfanylpyrido[1,2-a]pyrimidin-3-yl]methylideneamino]pyridine-4-carboxamide
CID 6899307
2-hydroxy-N-[(Z)-(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]benzamide
CID 6030150
3-benzylsulfanyl-2-tert-butylimidazo[1,2-a]pyridine
CID 154707081
2-[(4-methoxyphenyl)methylsulfanyl]-3-methylimidazo[1,2-a]pyridine
CID 150393397
2-hydroxy-N-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]benzamide
CID 4572522

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-[(phenylhydrazinylidene)methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-benzylsulfanyl-3-[(phenylhydrazinylidene)methyl]pyrido[1,2-a]pyrimidin-4-one (CID 4649514) is 2-benzylsulfanyl-3-[(phenylhydrazinylidene)methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-3-[(phenylhydrazinylidene)methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-benzylsulfanyl-3-[(phenylhydrazinylidene)methyl]pyrido[1,2-a]pyrimidin-4-one is O=c1c(C=NNc2ccccc2)c(SCc2ccccc2)nc2ccccn12.
What is the InChIKey of 2-benzylsulfanyl-3-[(phenylhydrazinylidene)methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is CLFWATZCANPBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4OS/c27-22-19(15-23-25-18-11-5-2-6-12-18)21(24-20-13-7-8-14-26(20)22)28-16-17-9-3-1-4-10-17/h1-15,25H,16H2.
What are the key properties of 2-benzylsulfanyl-3-[(phenylhydrazinylidene)methyl]pyrido[1,2-a]pyrimidin-4-one?
2-benzylsulfanyl-3-[(phenylhydrazinylidene)methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 386.48 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-[(phenylhydrazinylidene)methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 4649514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).