5-(3-fluorophenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

C17H16FN3O2S — CID 6496326

IUPAC5-(3-fluorophenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESC=CCSc1nc(=O)c2c(n1C)NC(=O)CC2c1cccc(F)c1
InChIInChI=1S/C17H16FN3O2S/c1-3-7-24-17-20-16(23)14-12(10-5-4-6-11(18)8-10)9-13(22)19-15(14)21(17)2/h3-6,8,12H,1,7,9H2,2H3,(H,19,22)
InChIKeyQNPYGQBBQCTROA-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.67
Rot. Bonds4

About 5-(3-fluorophenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione

5-(3-fluorophenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 6496326) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(3-fluorophenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID6496326
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Name5-(3-fluorophenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
SMILESC=CCSc1nc(=O)c2c(n1C)NC(=O)CC2c1cccc(F)c1
InChIInChI=1S/C17H16FN3O2S/c1-3-7-24-17-20-16(23)14-12(10-5-4-6-11(18)8-10)9-13(22)19-15(14)21(17)2/h3-6,8,12H,1,7,9H2,2H3,(H,19,22)
InChIKeyQNPYGQBBQCTROA-UHFFFAOYSA-N
XLogP2.67
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-(4-hydroxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 7599082
(5R)-5-(3,4-diethoxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080618
(5R)-1-methyl-5-(4-prop-2-enoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 7426250
5-(2-ethoxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 6496339
5-(3,5-difluorophenyl)-1-methyl-2-propylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 23609564
(5S)-1-methyl-5-(2-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 93039223
5-(2-ethoxy-3-methoxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746580
(5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080543
(6R)-6-(3-fluorophenyl)-11-methyl-1,3,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),9,11,13-tetraene-4,8-dione
CID 7332603
(5R)-1-methyl-5-[2-[(4-methylphenyl)methoxy]phenyl]-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080596
(5S)-5-(3-ethoxyphenyl)-1-methyl-2-[(4-methylphenyl)methylsulfanyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080379
5-[2-[(2-chlorophenyl)methoxy]phenyl]-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 50746558

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(3-fluorophenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione (CID 6496326) is 5-(3-fluorophenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(3-fluorophenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(3-fluorophenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is C=CCSc1nc(=O)c2c(n1C)NC(=O)CC2c1cccc(F)c1.
What is the InChIKey of 5-(3-fluorophenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is QNPYGQBBQCTROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-3-7-24-17-20-16(23)14-12(10-5-4-6-11(18)8-10)9-13(22)19-15(14)21(17)2/h3-6,8,12H,1,7,9H2,2H3,(H,19,22).
What are the key properties of 5-(3-fluorophenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione?
5-(3-fluorophenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 345.40 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 6496326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).