1-(2,3-dihydrothiophen-3-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one

C15H13F2N3OS — CID 70794707

IUPAC1-(2,3-dihydrothiophen-3-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one
SMILESO=c1nc(NCc2ccccc2F)c(F)cn1C1C=CSC1
InChIInChI=1S/C15H13F2N3OS/c16-12-4-2-1-3-10(12)7-18-14-13(17)8-20(15(21)19-14)11-5-6-22-9-11/h1-6,8,11H,7,9H2,(H,18,19,21)
InChIKeyQTVITODHKDNPJV-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.94
Rot. Bonds4

About 1-(2,3-dihydrothiophen-3-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one

1-(2,3-dihydrothiophen-3-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one (PubChem CID 70794707) has the molecular formula C15H13F2N3OS and a molecular weight of 321.35 g/mol. Its IUPAC name is 1-(2,3-dihydrothiophen-3-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one.

Molecular Properties

Compound Name1-(2,3-dihydrothiophen-3-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one
PubChem CID70794707
Molecular FormulaC15H13F2N3OS
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name1-(2,3-dihydrothiophen-3-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one
SMILESO=c1nc(NCc2ccccc2F)c(F)cn1C1C=CSC1
InChIInChI=1S/C15H13F2N3OS/c16-12-4-2-1-3-10(12)7-18-14-13(17)8-20(15(21)19-14)11-5-6-22-9-11/h1-6,8,11H,7,9H2,(H,18,19,21)
InChIKeyQTVITODHKDNPJV-UHFFFAOYSA-N
XLogP2.94
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-Fluoro-4-[(2-fluorophenyl)methylamino]-1-(1-phenylethenyl)pyrimidin-2-one
CID 58166434
5-fluoro-4-(2-fluorobenzylamino)-1-isobutylpyrimidin-2(1H)-one
CID 58166437
5-fluoro-4-[(2-fluorophenyl)methylamino]-1-[(E)-pent-1-enyl]pyrimidin-2-one
CID 58166444
1-(Cyclohexen-1-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one
CID 58166464
4-Amino-1-[(2,4-difluorophenyl)methyl]-5-fluoropyrimidin-2-one
CID 58166482
1-Ethenyl-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one
CID 58166493
5-Fluoro-4-[(2-fluorophenyl)methylamino]-1-pent-1-enylpyrimidin-2-one
CID 76691452
1-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[(3,5-difluorophenyl)methyl]urea
CID 88898662
1-[4-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-4,5-dihydro-1,3-thiazol-2-yl]-3-[1-(3-fluorophenyl)ethyl]urea
CID 88898753
1-[(E)-but-2-enyl]-4-[(3-fluorophenyl)methylamino]pyrimidin-2-one
CID 25000679
1-(4,5-Dihydro-1,3-thiazol-2-yl)-3-[(4-fluorophenyl)methyl]urea
CID 108486581
1-(4,5-Dihydro-1,3-thiazol-2-yl)-3-[(2-fluorophenyl)methyl]urea
CID 108897563

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydrothiophen-3-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one?
The IUPAC name of 1-(2,3-dihydrothiophen-3-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one (CID 70794707) is 1-(2,3-dihydrothiophen-3-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one.
What is the SMILES notation for 1-(2,3-dihydrothiophen-3-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one?
The canonical SMILES for 1-(2,3-dihydrothiophen-3-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one is O=c1nc(NCc2ccccc2F)c(F)cn1C1C=CSC1.
What is the InChIKey of 1-(2,3-dihydrothiophen-3-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one?
The InChIKey is QTVITODHKDNPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3OS/c16-12-4-2-1-3-10(12)7-18-14-13(17)8-20(15(21)19-14)11-5-6-22-9-11/h1-6,8,11H,7,9H2,(H,18,19,21).
What are the key properties of 1-(2,3-dihydrothiophen-3-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one?
1-(2,3-dihydrothiophen-3-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one has a molecular weight of 321.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydrothiophen-3-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one is sourced from PubChem (CID 70794707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).