ethyl 4-(4-chloroanilino)-7-methyl-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate

C29H23ClN4O3 — CID 70822139

IUPACethyl 4-(4-chloroanilino)-7-methyl-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(c(Nc3ccc(Cl)cc3)nc(=O)n2-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C29H23ClN4O3/c1-3-37-28(35)23-18(2)31-27-25(24(23)19-10-6-4-7-11-19)26(32-21-16-14-20(30)15-17-21)33-29(36)34(27)22-12-8-5-9-13-22/h4-17H,3H2,1-2H3,(H,32,33,36)
InChIKeyVPQDAMHDXLZHBQ-UHFFFAOYSA-N
MW510.98 g/mol
LogP6.33
Rot. Bonds6

About ethyl 4-(4-chloroanilino)-7-methyl-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 4-(4-chloroanilino)-7-methyl-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 70822139) has the molecular formula C29H23ClN4O3 and a molecular weight of 510.98 g/mol. Its IUPAC name is ethyl 4-(4-chloroanilino)-7-methyl-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chloroanilino)-7-methyl-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID70822139
Molecular FormulaC29H23ClN4O3
Molecular Weight510.98 g/mol
Exact Mass510.15
IUPAC Nameethyl 4-(4-chloroanilino)-7-methyl-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(c(Nc3ccc(Cl)cc3)nc(=O)n2-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C29H23ClN4O3/c1-3-37-28(35)23-18(2)31-27-25(24(23)19-10-6-4-7-11-19)26(32-21-16-14-20(30)15-17-21)33-29(36)34(27)22-12-8-5-9-13-22/h4-17H,3H2,1-2H3,(H,32,33,36)
InChIKeyVPQDAMHDXLZHBQ-UHFFFAOYSA-N
XLogP6.33
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.98
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chloroanilino)-7-methyl-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-(4-chloroanilino)-7-methyl-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate (CID 70822139) is ethyl 4-(4-chloroanilino)-7-methyl-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-(4-chloroanilino)-7-methyl-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-(4-chloroanilino)-7-methyl-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1c(C)nc2c(c(Nc3ccc(Cl)cc3)nc(=O)n2-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethyl 4-(4-chloroanilino)-7-methyl-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is VPQDAMHDXLZHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN4O3/c1-3-37-28(35)23-18(2)31-27-25(24(23)19-10-6-4-7-11-19)26(32-21-16-14-20(30)15-17-21)33-29(36)34(27)22-12-8-5-9-13-22/h4-17H,3H2,1-2H3,(H,32,33,36).
What are the key properties of ethyl 4-(4-chloroanilino)-7-methyl-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-(4-chloroanilino)-7-methyl-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 510.98 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chloroanilino)-7-methyl-2-oxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 70822139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).