ethyl 4-[[(5R)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate

C23H20ClN5O5 — CID 136875994

IUPACethyl 4-[[(5R)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[nH]c(=O)c32)cc1
InChIInChI=1S/C23H20ClN5O5/c1-2-34-22(33)12-3-7-14(8-4-12)25-20(31)16-11-17(30)27-19-18(16)21(32)29-23(28-19)26-15-9-5-13(24)6-10-15/h3-10,16H,2,11H2,1H3,(H,25,31)(H3,26,27,28,29,30,32)/t16-/m1/s1
InChIKeyUWRCZGZDWUDUDY-MRXNPFEDSA-N
MW481.90 g/mol
LogP3.41
Rot. Bonds6

About ethyl 4-[[(5R)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate

ethyl 4-[[(5R)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 136875994) has the molecular formula C23H20ClN5O5 and a molecular weight of 481.90 g/mol. Its IUPAC name is ethyl 4-[[(5R)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(5R)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate
PubChem CID136875994
Molecular FormulaC23H20ClN5O5
Molecular Weight481.90 g/mol
Exact Mass481.12
IUPAC Nameethyl 4-[[(5R)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[nH]c(=O)c32)cc1
InChIInChI=1S/C23H20ClN5O5/c1-2-34-22(33)12-3-7-14(8-4-12)25-20(31)16-11-17(30)27-19-18(16)21(32)29-23(28-19)26-15-9-5-13(24)6-10-15/h3-10,16H,2,11H2,1H3,(H,25,31)(H3,26,27,28,29,30,32)/t16-/m1/s1
InChIKeyUWRCZGZDWUDUDY-MRXNPFEDSA-N
XLogP3.41
TPSA142.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.90
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(5R)-2-(4-chloroanilino)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875878
butyl 4-[[(5S)-2-(4-methylanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate
CID 136876723
ethyl 4-[[(5S)-4,7-dioxo-2-[3-(trifluoromethyl)anilino]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate
CID 136876633
butyl 4-[[(5R)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate
CID 136719655
(5S)-2-(4-chloroanilino)-N-(3,5-dichlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876012
(5R)-2-(4-chloroanilino)-N-(2-ethylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875984
(5S)-2-(4-chloroanilino)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876019
(5R)-2-(4-chloroanilino)-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875922
(5S)-2-(3,5-dichloroanilino)-N-(4-methylphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876155
(5S)-2-(4-chloroanilino)-N-(3-chlorophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875923
(5R)-N-carbamoyl-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876051
(5S)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876052

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(5R)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(5R)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate (CID 136875994) is ethyl 4-[[(5R)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(5R)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(5R)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[nH]c(=O)c32)cc1.
What is the InChIKey of ethyl 4-[[(5R)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is UWRCZGZDWUDUDY-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H20ClN5O5/c1-2-34-22(33)12-3-7-14(8-4-12)25-20(31)16-11-17(30)27-19-18(16)21(32)29-23(28-19)26-15-9-5-13(24)6-10-15/h3-10,16H,2,11H2,1H3,(H,25,31)(H3,26,27,28,29,30,32)/t16-/m1/s1.
What are the key properties of ethyl 4-[[(5R)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate?
ethyl 4-[[(5R)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate has a molecular weight of 481.90 g/mol, XLogP of 3.41, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(5R)-2-(4-chloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 136875994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).