6-(ethylamino)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-phenylpyrimidin-4-one

C20H19FN4OS — CID 145424082

IUPAC6-(ethylamino)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-phenylpyrimidin-4-one
SMILES[H]/N=C/c1c(NCC)nc(SCc2cccc(F)c2)n(-c2ccccc2)c1=O
InChIInChI=1S/C20H19FN4OS/c1-2-23-18-17(12-22)19(26)25(16-9-4-3-5-10-16)20(24-18)27-13-14-7-6-8-15(21)11-14/h3-12,22-23H,2,13H2,1H3/b22-12+
InChIKeyPUHDPMJWCZCFEV-WSDLNYQXSA-N
MW382.46 g/mol
LogP4.09
Rot. Bonds7

About 6-(ethylamino)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-phenylpyrimidin-4-one

6-(ethylamino)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-phenylpyrimidin-4-one (PubChem CID 145424082) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is 6-(ethylamino)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-phenylpyrimidin-4-one.

Molecular Properties

Compound Name6-(ethylamino)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-phenylpyrimidin-4-one
PubChem CID145424082
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name6-(ethylamino)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-phenylpyrimidin-4-one
SMILES[H]/N=C/c1c(NCC)nc(SCc2cccc(F)c2)n(-c2ccccc2)c1=O
InChIInChI=1S/C20H19FN4OS/c1-2-23-18-17(12-22)19(26)25(16-9-4-3-5-10-16)20(24-18)27-13-14-7-6-8-15(21)11-14/h3-12,22-23H,2,13H2,1H3/b22-12+
InChIKeyPUHDPMJWCZCFEV-WSDLNYQXSA-N
XLogP4.09
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.09
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

3-[(3-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
CID 42802007
2-benzylsulfanyl-3-(3-fluorophenyl)-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361887
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622
3-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 51365620
2-benzylsulfanyl-3-(4-fluorophenyl)-6-hydroxypyrimidin-4-one
CID 135510983
2-[(3-chlorophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 2201201
3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562
5-[5-[(3-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-4-methylthiadiazole
CID 141309638
2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 3427684
2-[(4-ethenylphenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365616
2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921024
6-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-3-methylpyrimidin-4-one
CID 7237295

Frequently Asked Questions

What is the IUPAC name of 6-(ethylamino)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-phenylpyrimidin-4-one?
The IUPAC name of 6-(ethylamino)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-phenylpyrimidin-4-one (CID 145424082) is 6-(ethylamino)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-phenylpyrimidin-4-one.
What is the SMILES notation for 6-(ethylamino)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-phenylpyrimidin-4-one?
The canonical SMILES for 6-(ethylamino)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-phenylpyrimidin-4-one is [H]/N=C/c1c(NCC)nc(SCc2cccc(F)c2)n(-c2ccccc2)c1=O.
What is the InChIKey of 6-(ethylamino)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-phenylpyrimidin-4-one?
The InChIKey is PUHDPMJWCZCFEV-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H19FN4OS/c1-2-23-18-17(12-22)19(26)25(16-9-4-3-5-10-16)20(24-18)27-13-14-7-6-8-15(21)11-14/h3-12,22-23H,2,13H2,1H3/b22-12+.
What are the key properties of 6-(ethylamino)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-phenylpyrimidin-4-one?
6-(ethylamino)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-phenylpyrimidin-4-one has a molecular weight of 382.46 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethylamino)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-phenylpyrimidin-4-one is sourced from PubChem (CID 145424082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).