3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione

C23H18FIN4O3 — CID 59717418

IUPAC3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCn1c(=O)cc(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3ccccc3)c21
InChIInChI=1S/C23H18FIN4O3/c1-27-19(30)12-18(26-17-10-7-13(25)11-16(17)24)20-21(27)28(14-5-3-2-4-6-14)23(32)29(22(20)31)15-8-9-15/h2-7,10-12,15,26H,8-9H2,1H3
InChIKeyDGBHHYNAENMALV-UHFFFAOYSA-N
MW544.32 g/mol
LogP3.67
Rot. Bonds4

About 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione

3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 59717418) has the molecular formula C23H18FIN4O3 and a molecular weight of 544.32 g/mol. Its IUPAC name is 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
PubChem CID59717418
Molecular FormulaC23H18FIN4O3
Molecular Weight544.32 g/mol
Exact Mass544.04
IUPAC Name3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCn1c(=O)cc(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3ccccc3)c21
InChIInChI=1S/C23H18FIN4O3/c1-27-19(30)12-18(26-17-10-7-13(25)11-16(17)24)20-21(27)28(14-5-3-2-4-6-14)23(32)29(22(20)31)15-8-9-15/h2-7,10-12,15,26H,8-9H2,1H3
InChIKeyDGBHHYNAENMALV-UHFFFAOYSA-N
XLogP3.67
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.32
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione (CID 59717418) is 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione is Cn1c(=O)cc(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3ccccc3)c21.
What is the InChIKey of 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is DGBHHYNAENMALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FIN4O3/c1-27-19(30)12-18(26-17-10-7-13(25)11-16(17)24)20-21(27)28(14-5-3-2-4-6-14)23(32)29(22(20)31)15-8-9-15/h2-7,10-12,15,26H,8-9H2,1H3.
What are the key properties of 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione?
3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 544.32 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 59717418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).