6-benzyl-1,3-bis(4-fluorophenyl)-8-methyl-5-(methylamino)pyrido[2,3-d]pyrimidine-2,4,7-trione

C28H22F2N4O3 — CID 164519528

IUPAC6-benzyl-1,3-bis(4-fluorophenyl)-8-methyl-5-(methylamino)pyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCNc1c(Cc2ccccc2)c(=O)n(C)c2c1c(=O)n(-c1ccc(F)cc1)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C28H22F2N4O3/c1-31-24-22(16-17-6-4-3-5-7-17)26(35)32(2)25-23(24)27(36)34(21-14-10-19(30)11-15-21)28(37)33(25)20-12-8-18(29)9-13-20/h3-15,31H,16H2,1-2H3
InChIKeyWPWDJDRRBDHUQU-UHFFFAOYSA-N
MW500.51 g/mol
LogP3.75
Rot. Bonds5

About 6-benzyl-1,3-bis(4-fluorophenyl)-8-methyl-5-(methylamino)pyrido[2,3-d]pyrimidine-2,4,7-trione

6-benzyl-1,3-bis(4-fluorophenyl)-8-methyl-5-(methylamino)pyrido[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 164519528) has the molecular formula C28H22F2N4O3 and a molecular weight of 500.51 g/mol. Its IUPAC name is 6-benzyl-1,3-bis(4-fluorophenyl)-8-methyl-5-(methylamino)pyrido[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name6-benzyl-1,3-bis(4-fluorophenyl)-8-methyl-5-(methylamino)pyrido[2,3-d]pyrimidine-2,4,7-trione
PubChem CID164519528
Molecular FormulaC28H22F2N4O3
Molecular Weight500.51 g/mol
Exact Mass500.17
IUPAC Name6-benzyl-1,3-bis(4-fluorophenyl)-8-methyl-5-(methylamino)pyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCNc1c(Cc2ccccc2)c(=O)n(C)c2c1c(=O)n(-c1ccc(F)cc1)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C28H22F2N4O3/c1-31-24-22(16-17-6-4-3-5-7-17)26(35)32(2)25-23(24)27(36)34(21-14-10-19(30)11-15-21)28(37)33(25)20-12-8-18(29)9-13-20/h3-15,31H,16H2,1-2H3
InChIKeyWPWDJDRRBDHUQU-UHFFFAOYSA-N
XLogP3.75
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-1,3-bis(4-fluorophenyl)-8-methyl-5-(methylamino)pyrido[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 6-benzyl-1,3-bis(4-fluorophenyl)-8-methyl-5-(methylamino)pyrido[2,3-d]pyrimidine-2,4,7-trione (CID 164519528) is 6-benzyl-1,3-bis(4-fluorophenyl)-8-methyl-5-(methylamino)pyrido[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 6-benzyl-1,3-bis(4-fluorophenyl)-8-methyl-5-(methylamino)pyrido[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 6-benzyl-1,3-bis(4-fluorophenyl)-8-methyl-5-(methylamino)pyrido[2,3-d]pyrimidine-2,4,7-trione is CNc1c(Cc2ccccc2)c(=O)n(C)c2c1c(=O)n(-c1ccc(F)cc1)c(=O)n2-c1ccc(F)cc1.
What is the InChIKey of 6-benzyl-1,3-bis(4-fluorophenyl)-8-methyl-5-(methylamino)pyrido[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is WPWDJDRRBDHUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N4O3/c1-31-24-22(16-17-6-4-3-5-7-17)26(35)32(2)25-23(24)27(36)34(21-14-10-19(30)11-15-21)28(37)33(25)20-12-8-18(29)9-13-20/h3-15,31H,16H2,1-2H3.
What are the key properties of 6-benzyl-1,3-bis(4-fluorophenyl)-8-methyl-5-(methylamino)pyrido[2,3-d]pyrimidine-2,4,7-trione?
6-benzyl-1,3-bis(4-fluorophenyl)-8-methyl-5-(methylamino)pyrido[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 500.51 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-1,3-bis(4-fluorophenyl)-8-methyl-5-(methylamino)pyrido[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 164519528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).