3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-sulfanylpyrido[2,3-d]pyrimidine-2,4,7-trione

C19H18FN3O3S — CID 177144816

IUPAC3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-sulfanylpyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCc1ccc(-n2c(=O)n(C3CC3)c(=O)c3c(S)c(C)c(=O)n(C)c32)c(F)c1
InChIInChI=1S/C19H18FN3O3S/c1-9-4-7-13(12(20)8-9)23-16-14(15(27)10(2)17(24)21(16)3)18(25)22(19(23)26)11-5-6-11/h4,7-8,11,27H,5-6H2,1-3H3
InChIKeyRKPVPTJFBLWQPO-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.23
Rot. Bonds2

About 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-sulfanylpyrido[2,3-d]pyrimidine-2,4,7-trione

3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-sulfanylpyrido[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 177144816) has the molecular formula C19H18FN3O3S and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-sulfanylpyrido[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-sulfanylpyrido[2,3-d]pyrimidine-2,4,7-trione
PubChem CID177144816
Molecular FormulaC19H18FN3O3S
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC Name3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-sulfanylpyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCc1ccc(-n2c(=O)n(C3CC3)c(=O)c3c(S)c(C)c(=O)n(C)c32)c(F)c1
InChIInChI=1S/C19H18FN3O3S/c1-9-4-7-13(12(20)8-9)23-16-14(15(27)10(2)17(24)21(16)3)18(25)22(19(23)26)11-5-6-11/h4,7-8,11,27H,5-6H2,1-3H3
InChIKeyRKPVPTJFBLWQPO-UHFFFAOYSA-N
XLogP2.23
TPSA66.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] hypoiodite
CID 166081012
5-(3-aminoanilino)-3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
CID 177144822
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
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
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)-5-[2-fluoro-3-(methylsulfamoylamino)phenoxy]-6,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
CID 170386815
[3-[[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 172793747
ethane;1-(2-fluoro-4-methylphenyl)-5-hydroxy-3,8-dimethylpyrido[2,3-d]pyrimidine-2,4,7-trione
CID 144833106
3-cyclopropyl-5-(2-fluoro-4-methylanilino)-6,8-dimethyl-1-phenylpyrido[4,3-d]pyrimidine-2,4,7-trione
CID 126538399
3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-5-(2-methyl-3-nitrophenoxy)pyrido[2,3-d]pyrimidine-2,4,7-trione
CID 170337239
1-(2-fluoro-4-methylphenyl)-3,6,8-trimethyl-5-[3-(methylsulfanylamino)anilino]pyrido[2,3-d]pyrimidine-2,4,7-trione
CID 143152782

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-sulfanylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-sulfanylpyrido[2,3-d]pyrimidine-2,4,7-trione (CID 177144816) is 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-sulfanylpyrido[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-sulfanylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-sulfanylpyrido[2,3-d]pyrimidine-2,4,7-trione is Cc1ccc(-n2c(=O)n(C3CC3)c(=O)c3c(S)c(C)c(=O)n(C)c32)c(F)c1.
What is the InChIKey of 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-sulfanylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is RKPVPTJFBLWQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S/c1-9-4-7-13(12(20)8-9)23-16-14(15(27)10(2)17(24)21(16)3)18(25)22(19(23)26)11-5-6-11/h4,7-8,11,27H,5-6H2,1-3H3.
What are the key properties of 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-sulfanylpyrido[2,3-d]pyrimidine-2,4,7-trione?
3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-sulfanylpyrido[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 387.44 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(2-fluoro-4-methylphenyl)-6,8-dimethyl-5-sulfanylpyrido[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 177144816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).