1-(2-fluoro-4-methylphenyl)-3,6,8-trimethyl-5-[3-(methylsulfanylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione

C24H24FN5O3S — CID 143152782

IUPAC1-(2-fluoro-4-methylphenyl)-3,6,8-trimethyl-5-[3-(methylsulfanylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCSNc1cccc(Nc2c(C)c(=O)n(C)c3c2c(=O)n(C)c(=O)n3-c2ccc(C)cc2F)c1
InChIInChI=1S/C24H24FN5O3S/c1-13-9-10-18(17(25)11-13)30-21-19(23(32)29(4)24(30)33)20(14(2)22(31)28(21)3)26-15-7-6-8-16(12-15)27-34-5/h6-12,26-27H,1-5H3
InChIKeyBEBIQELZSDCHTJ-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.58
Rot. Bonds5

About 1-(2-fluoro-4-methylphenyl)-3,6,8-trimethyl-5-[3-(methylsulfanylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione

1-(2-fluoro-4-methylphenyl)-3,6,8-trimethyl-5-[3-(methylsulfanylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 143152782) has the molecular formula C24H24FN5O3S and a molecular weight of 481.55 g/mol. Its IUPAC name is 1-(2-fluoro-4-methylphenyl)-3,6,8-trimethyl-5-[3-(methylsulfanylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name1-(2-fluoro-4-methylphenyl)-3,6,8-trimethyl-5-[3-(methylsulfanylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione
PubChem CID143152782
Molecular FormulaC24H24FN5O3S
Molecular Weight481.55 g/mol
Exact Mass481.16
IUPAC Name1-(2-fluoro-4-methylphenyl)-3,6,8-trimethyl-5-[3-(methylsulfanylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCSNc1cccc(Nc2c(C)c(=O)n(C)c3c2c(=O)n(C)c(=O)n3-c2ccc(C)cc2F)c1
InChIInChI=1S/C24H24FN5O3S/c1-13-9-10-18(17(25)11-13)30-21-19(23(32)29(4)24(30)33)20(14(2)22(31)28(21)3)26-15-7-6-8-16(12-15)27-34-5/h6-12,26-27H,1-5H3
InChIKeyBEBIQELZSDCHTJ-UHFFFAOYSA-N
XLogP3.58
TPSA90.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-(3-aminoanilino)-3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
CID 177144822
2-[3-[[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]anilino]acetamide
CID 145027541
3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-[2-methyl-3-(methylsulfamoylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione
CID 166081161
ethane;1-(2-fluoro-4-methylphenyl)-5-hydroxy-3,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
CID 144833106
3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-5-hydroxy-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
CID 143152648
3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-sulfanylpyrido[2,3-d]pyrimidine-2,4,7-trione
CID 177144816
N-(3-aminophenyl)acetamide;N-[3-[[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]acetamide;[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] 4-methylbenzenesulfonate;methane
CID 160800004
[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] hypoiodite
CID 166081012
3-[3-[[1-(2-fluoro-4-iodophenyl)-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]sulfanylazetidine-1-carboxylic acid
CID 118665844
tert-butyl 3-[[3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]azetidine-1-carboxylate;ethane
CID 166080841
3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-5-[2-fluoro-3-(methylsulfamoylamino)phenoxy]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
CID 170386815
N-cyclopropyl-3-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzamide
CID 129029621

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methylphenyl)-3,6,8-trimethyl-5-[3-(methylsulfanylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 1-(2-fluoro-4-methylphenyl)-3,6,8-trimethyl-5-[3-(methylsulfanylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione (CID 143152782) is 1-(2-fluoro-4-methylphenyl)-3,6,8-trimethyl-5-[3-(methylsulfanylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 1-(2-fluoro-4-methylphenyl)-3,6,8-trimethyl-5-[3-(methylsulfanylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 1-(2-fluoro-4-methylphenyl)-3,6,8-trimethyl-5-[3-(methylsulfanylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione is CSNc1cccc(Nc2c(C)c(=O)n(C)c3c2c(=O)n(C)c(=O)n3-c2ccc(C)cc2F)c1.
What is the InChIKey of 1-(2-fluoro-4-methylphenyl)-3,6,8-trimethyl-5-[3-(methylsulfanylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is BEBIQELZSDCHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3S/c1-13-9-10-18(17(25)11-13)30-21-19(23(32)29(4)24(30)33)20(14(2)22(31)28(21)3)26-15-7-6-8-16(12-15)27-34-5/h6-12,26-27H,1-5H3.
What are the key properties of 1-(2-fluoro-4-methylphenyl)-3,6,8-trimethyl-5-[3-(methylsulfanylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione?
1-(2-fluoro-4-methylphenyl)-3,6,8-trimethyl-5-[3-(methylsulfanylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 481.55 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methylphenyl)-3,6,8-trimethyl-5-[3-(methylsulfanylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 143152782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).