2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one

C20H19FN4OS — CID 145424049

IUPAC2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one
SMILES[H]/N=C/c1c(NC)nc(SCc2cccc(F)c2)n(-c2ccccc2C)c1=O
InChIInChI=1S/C20H19FN4OS/c1-13-6-3-4-9-17(13)25-19(26)16(11-22)18(23-2)24-20(25)27-12-14-7-5-8-15(21)10-14/h3-11,22-23H,12H2,1-2H3/b22-11+
InChIKeyRVSXDVMCNQVDRL-SSDVNMTOSA-N
MW382.46 g/mol
LogP4.01
Rot. Bonds6

About 2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one

2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one (PubChem CID 145424049) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one
PubChem CID145424049
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one
SMILES[H]/N=C/c1c(NC)nc(SCc2cccc(F)c2)n(-c2ccccc2C)c1=O
InChIInChI=1S/C20H19FN4OS/c1-13-6-3-4-9-17(13)25-19(26)16(11-22)18(23-2)24-20(25)27-12-14-7-5-8-15(21)10-14/h3-11,22-23H,12H2,1-2H3/b22-11+
InChIKeyRVSXDVMCNQVDRL-SSDVNMTOSA-N
XLogP4.01
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]thio}-N-(2-cyanophenyl)butanamide
CID 3243454
2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]sulfanyl}-N-(4-methylphenyl)acetamide
CID 1521459
2-{[6-amino-1-(3-methylphenyl)-4-oxo-1,4-dihydro-2-pyrimidinyl]thio}-N-cyclohexylacetamide
CID 2171845
2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide
CID 2946221
N-(4-fluorophenyl)-1-methyl-6-oxo-2-((2-oxo-2-(phenethylamino)ethyl)thio)-1,6-dihydropyrimidine-5-carboxamide
CID 18572144
2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]sulfanyl}-N-phenylacetamide
CID 5301121
2-{[6-amino-1-(2-methylprop-2-en-1-yl)-4-oxo-1,4-dihydropyrimidin-2-yl]sulfanyl}-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2987300
2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]sulfanyl}-N-(2-cyanophenyl)propanamide
CID 5302846
2-[2-(benzylamino)-2-oxoethyl]sulfanyl-1-methyl-6-oxo-N-phenylpyrimidine-5-carboxamide
CID 7217063
2-(3-methyl-4-methylene(3-hydroquinazolin-2-ylthio))-N-phenylpropanamide
CID 16370941
2-((2-((4-fluorobenzyl)amino)-2-oxoethyl)thio)-1-methyl-6-oxo-N-phenyl-1,6-dihydropyrimidine-5-carboxamide
CID 18572134
1-methyl-6-oxo-2-((2-oxo-2-(phenethylamino)ethyl)thio)-N-phenyl-1,6-dihydropyrimidine-5-carboxamide
CID 18572135

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one (CID 145424049) is 2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one is [H]/N=C/c1c(NC)nc(SCc2cccc(F)c2)n(-c2ccccc2C)c1=O.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one?
The InChIKey is RVSXDVMCNQVDRL-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H19FN4OS/c1-13-6-3-4-9-17(13)25-19(26)16(11-22)18(23-2)24-20(25)27-12-14-7-5-8-15(21)10-14/h3-11,22-23H,12H2,1-2H3/b22-11+.
What are the key properties of 2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one?
2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one has a molecular weight of 382.46 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one is sourced from PubChem (CID 145424049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).