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

C20H19FN4O2S — CID 145424084

IUPAC2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-(3-methoxyphenyl)-6-(methylamino)pyrimidin-4-one
SMILES[H]/N=C/c1c(NC)nc(SCc2cccc(F)c2)n(-c2cccc(OC)c2)c1=O
InChIInChI=1S/C20H19FN4O2S/c1-23-18-17(11-22)19(26)25(15-7-4-8-16(10-15)27-2)20(24-18)28-12-13-5-3-6-14(21)9-13/h3-11,22-23H,12H2,1-2H3/b22-11+
InChIKeyWYPRGNKTOAIBKL-SSDVNMTOSA-N
MW398.46 g/mol
LogP3.71
Rot. Bonds7

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

2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-(3-methoxyphenyl)-6-(methylamino)pyrimidin-4-one (PubChem CID 145424084) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-(3-methoxyphenyl)-6-(methylamino)pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-(3-methoxyphenyl)-6-(methylamino)pyrimidin-4-one
PubChem CID145424084
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC Name2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-(3-methoxyphenyl)-6-(methylamino)pyrimidin-4-one
SMILES[H]/N=C/c1c(NC)nc(SCc2cccc(F)c2)n(-c2cccc(OC)c2)c1=O
InChIInChI=1S/C20H19FN4O2S/c1-23-18-17(11-22)19(26)25(15-7-4-8-16(10-15)27-2)20(24-18)28-12-13-5-3-6-14(21)9-13/h3-11,22-23H,12H2,1-2H3/b22-11+
InChIKeyWYPRGNKTOAIBKL-SSDVNMTOSA-N
XLogP3.71
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-2-[(4-methoxybenzyl)amino]-4-oxo-5,6-dihydro-4H-1,3-thiazine-6-carboxamide
CID 135425049
2-[(5-benzyl-4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N-(3-methoxyphenyl)acetamide
CID 135435942
2-[6-hydroxy-5-methyl-1-(4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 135465290
(2Z)-2-[(3-fluorophenyl)imino]-N-(3-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 655191
(2Z)-3-ethyl-N-(4-fluorophenyl)-2-[(3-methoxyphenyl)imino]-4-oxo-1,3-thiazinane-6-carboxamide
CID 3238791
(2Z)-N-(3-ethoxyphenyl)-3-methyl-4-oxo-2-{[3-(trifluoromethyl)phenyl]imino}-1,3-thiazinane-6-carboxamide
CID 3723462
2-({4-Hydroxy-6-oxo-5-[(2E)-3-phenylprop-2-EN-1-YL]-1,6-dihydropyrimidin-2-YL}sulfanyl)-N-(3-methoxyphenyl)acetamide
CID 15991219
2-[2-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]-N-(3-methoxyphenyl)acetamide
CID 49807232
2-{[1-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl]thio}-N-(3-methoxyphenyl)acetamide
CID 135452347
2-{[6-(4-fluorobenzyl)-4-oxo-3,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl}-N-(3-methoxyphenyl)acetamide
CID 135631316
2-(2-((4-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)-N-(3-methoxyphenyl)acetamide
CID 135885966
N-(3-fluoro-4-methylphenyl)-2-((3-(3-methoxyphenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydrothiazolo[4,5-d]pyrimidin-5-yl)thio)acetamide
CID 135922271

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-(3-methoxyphenyl)-6-(methylamino)pyrimidin-4-one?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-(3-methoxyphenyl)-6-(methylamino)pyrimidin-4-one (CID 145424084) is 2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-(3-methoxyphenyl)-6-(methylamino)pyrimidin-4-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-(3-methoxyphenyl)-6-(methylamino)pyrimidin-4-one?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-(3-methoxyphenyl)-6-(methylamino)pyrimidin-4-one is [H]/N=C/c1c(NC)nc(SCc2cccc(F)c2)n(-c2cccc(OC)c2)c1=O.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-(3-methoxyphenyl)-6-(methylamino)pyrimidin-4-one?
The InChIKey is WYPRGNKTOAIBKL-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c1-23-18-17(11-22)19(26)25(15-7-4-8-16(10-15)27-2)20(24-18)28-12-13-5-3-6-14(21)9-13/h3-11,22-23H,12H2,1-2H3/b22-11+.
What are the key properties of 2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-(3-methoxyphenyl)-6-(methylamino)pyrimidin-4-one?
2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-(3-methoxyphenyl)-6-(methylamino)pyrimidin-4-one has a molecular weight of 398.46 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-(3-methoxyphenyl)-6-(methylamino)pyrimidin-4-one is sourced from PubChem (CID 145424084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).