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

C23H19IN4O3 — CID 59717505

IUPAC3-cyclopropyl-5-(4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCn1c(=O)cc(Nc2ccc(I)cc2)c2c(=O)n(C3CC3)c(=O)n(-c3ccccc3)c21
InChIInChI=1S/C23H19IN4O3/c1-26-19(29)13-18(25-15-9-7-14(24)8-10-15)20-21(26)27(16-5-3-2-4-6-16)23(31)28(22(20)30)17-11-12-17/h2-10,13,17,25H,11-12H2,1H3
InChIKeyOFAFHTJDVGRAOH-UHFFFAOYSA-N
MW526.33 g/mol
LogP3.53
Rot. Bonds4

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

3-cyclopropyl-5-(4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 59717505) has the molecular formula C23H19IN4O3 and a molecular weight of 526.33 g/mol. Its IUPAC name is 3-cyclopropyl-5-(4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name3-cyclopropyl-5-(4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
PubChem CID59717505
Molecular FormulaC23H19IN4O3
Molecular Weight526.33 g/mol
Exact Mass526.05
IUPAC Name3-cyclopropyl-5-(4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
SMILESCn1c(=O)cc(Nc2ccc(I)cc2)c2c(=O)n(C3CC3)c(=O)n(-c3ccccc3)c21
InChIInChI=1S/C23H19IN4O3/c1-26-19(29)13-18(25-15-9-7-14(24)8-10-15)20-21(26)27(16-5-3-2-4-6-16)23(31)28(22(20)30)17-11-12-17/h2-10,13,17,25H,11-12H2,1H3
InChIKeyOFAFHTJDVGRAOH-UHFFFAOYSA-N
XLogP3.53
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.33
LogP ≤ 53.53
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-(4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 3-cyclopropyl-5-(4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione (CID 59717505) is 3-cyclopropyl-5-(4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 3-cyclopropyl-5-(4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 3-cyclopropyl-5-(4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione is Cn1c(=O)cc(Nc2ccc(I)cc2)c2c(=O)n(C3CC3)c(=O)n(-c3ccccc3)c21.
What is the InChIKey of 3-cyclopropyl-5-(4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is OFAFHTJDVGRAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19IN4O3/c1-26-19(29)13-18(25-15-9-7-14(24)8-10-15)20-21(26)27(16-5-3-2-4-6-16)23(31)28(22(20)30)17-11-12-17/h2-10,13,17,25H,11-12H2,1H3.
What are the key properties of 3-cyclopropyl-5-(4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione?
3-cyclopropyl-5-(4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 526.33 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-(4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 59717505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).