2-benzylsulfanyl-9-methyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrido[1,2-a]pyrimidin-4-one

C22H20N6O2S — CID 135636423

IUPAC2-benzylsulfanyl-9-methyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1cc(=O)[nH]c(N/N=C/c2c(SCc3ccccc3)nc3c(C)cccn3c2=O)n1
InChIInChI=1S/C22H20N6O2S/c1-14-7-6-10-28-19(14)26-20(31-13-16-8-4-3-5-9-16)17(21(28)30)12-23-27-22-24-15(2)11-18(29)25-22/h3-12H,13H2,1-2H3,(H2,24,25,27,29)/b23-12+
InChIKeyBOEQIURNKNCKLP-FSJBWODESA-N
MW432.51 g/mol
LogP3.13
Rot. Bonds6

About 2-benzylsulfanyl-9-methyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrido[1,2-a]pyrimidin-4-one

2-benzylsulfanyl-9-methyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 135636423) has the molecular formula C22H20N6O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-benzylsulfanyl-9-methyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-9-methyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID135636423
Molecular FormulaC22H20N6O2S
Molecular Weight432.51 g/mol
Exact Mass432.14
IUPAC Name2-benzylsulfanyl-9-methyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1cc(=O)[nH]c(N/N=C/c2c(SCc3ccccc3)nc3c(C)cccn3c2=O)n1
InChIInChI=1S/C22H20N6O2S/c1-14-7-6-10-28-19(14)26-20(31-13-16-8-4-3-5-9-16)17(21(28)30)12-23-27-22-24-15(2)11-18(29)25-22/h3-12H,13H2,1-2H3,(H2,24,25,27,29)/b23-12+
InChIKeyBOEQIURNKNCKLP-FSJBWODESA-N
XLogP3.13
TPSA104.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-benzylsulfanyl-9-methyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-benzylsulfanyl-3-[(3-chlorophenyl)iminomethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 23966314
2-benzylsulfanyl-3-[(phenylhydrazinylidene)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 4649514
2-[(2E)-2-benzylidenehydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135460312
2-[(2E)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135693146
3-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-(1,3-benzothiazol-2-ylsulfanyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 4648456
2-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135454039
2-chloro-7-methyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 135576402
2-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135421727
4-[2-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]hydrazinyl]benzoic acid
CID 5096650
9-methyl-3-(phenyliminomethyl)-2-phenylsulfanylpyrido[1,2-a]pyrimidin-4-one
CID 21178542
4-methyl-2-[2-(pyridin-2-ylmethylidene)hydrazinyl]-1H-pyrimidin-6-one
CID 135543410
2-benzylsulfanyl-3-(hydroxyiminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 681403

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-9-methyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 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) is 2-benzylsulfanyl-9-methyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-9-methyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-benzylsulfanyl-9-methyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrido[1,2-a]pyrimidin-4-one is Cc1cc(=O)[nH]c(N/N=C/c2c(SCc3ccccc3)nc3c(C)cccn3c2=O)n1.
What is the InChIKey of 2-benzylsulfanyl-9-methyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is BOEQIURNKNCKLP-FSJBWODESA-N. The full InChI is InChI=1S/C22H20N6O2S/c1-14-7-6-10-28-19(14)26-20(31-13-16-8-4-3-5-9-16)17(21(28)30)12-23-27-22-24-15(2)11-18(29)25-22/h3-12H,13H2,1-2H3,(H2,24,25,27,29)/b23-12+.
What are the key properties of 2-benzylsulfanyl-9-methyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrido[1,2-a]pyrimidin-4-one?
2-benzylsulfanyl-9-methyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 432.51 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-9-methyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 135636423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).