ethyl (5S)-4-(4-chloroanilino)-7-methyl-2-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C23H21ClN4O3 — CID 70822155

IUPACethyl (5S)-4-(4-chloroanilino)-7-methyl-2-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(=O)[nH]c(Nc3ccc(Cl)cc3)c2[C@@H]1c1ccccc1
InChIInChI=1S/C23H21ClN4O3/c1-3-31-22(29)17-13(2)25-20-19(18(17)14-7-5-4-6-8-14)21(28-23(30)27-20)26-16-11-9-15(24)10-12-16/h4-12,18H,3H2,1-2H3,(H3,25,26,27,28,30)/t18-/m1/s1
InChIKeyHUJLUFINUYWBNE-GOSISDBHSA-N
MW436.90 g/mol
LogP4.56
Rot. Bonds5

About ethyl (5S)-4-(4-chloroanilino)-7-methyl-2-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

ethyl (5S)-4-(4-chloroanilino)-7-methyl-2-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 70822155) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is ethyl (5S)-4-(4-chloroanilino)-7-methyl-2-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-4-(4-chloroanilino)-7-methyl-2-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID70822155
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Nameethyl (5S)-4-(4-chloroanilino)-7-methyl-2-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(=O)[nH]c(Nc3ccc(Cl)cc3)c2[C@@H]1c1ccccc1
InChIInChI=1S/C23H21ClN4O3/c1-3-31-22(29)17-13(2)25-20-19(18(17)14-7-5-4-6-8-14)21(28-23(30)27-20)26-16-11-9-15(24)10-12-16/h4-12,18H,3H2,1-2H3,(H3,25,26,27,28,30)/t18-/m1/s1
InChIKeyHUJLUFINUYWBNE-GOSISDBHSA-N
XLogP4.56
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-4-(4-chloroanilino)-7-methyl-2-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (5S)-4-(4-chloroanilino)-7-methyl-2-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 70822155) is ethyl (5S)-4-(4-chloroanilino)-7-methyl-2-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (5S)-4-(4-chloroanilino)-7-methyl-2-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (5S)-4-(4-chloroanilino)-7-methyl-2-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(=O)[nH]c(Nc3ccc(Cl)cc3)c2[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (5S)-4-(4-chloroanilino)-7-methyl-2-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is HUJLUFINUYWBNE-GOSISDBHSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-3-31-22(29)17-13(2)25-20-19(18(17)14-7-5-4-6-8-14)21(28-23(30)27-20)26-16-11-9-15(24)10-12-16/h4-12,18H,3H2,1-2H3,(H3,25,26,27,28,30)/t18-/m1/s1.
What are the key properties of ethyl (5S)-4-(4-chloroanilino)-7-methyl-2-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
ethyl (5S)-4-(4-chloroanilino)-7-methyl-2-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 436.90 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-4-(4-chloroanilino)-7-methyl-2-oxo-5-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 70822155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).