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

C25H23Cl2N5O5 — CID 136719655

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

butyl 4-[[(5R)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 136719655) has the molecular formula C25H23Cl2N5O5 and a molecular weight of 544.40 g/mol. Its IUPAC name is butyl 4-[[(5R)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: butyl 4-[[(5R)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate
• PubChem CID: 136719655
• Molecular Formula: C25H23Cl2N5O5
• Molecular Weight: 544.40 g/mol
• Exact Mass: 543.11
• IUPAC Name: butyl 4-[[(5R)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate
• SMILES: CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4Cl)[nH]c(=O)c32)cc1
• InChI: InChI=1S/C25H23Cl2N5O5/c1-2-3-10-37-24(36)13-4-7-15(8-5-13)28-22(34)16-12-19(33)30-21-20(16)23(35)32-25(31-21)29-18-9-6-14(26)11-17(18)27/h4-9,11,16H,2-3,10,12H2,1H3,(H,28,34)(H3,29,30,31,32,33,35)/t16-/m1/s1
• InChIKey: UVESUBSZIJKKBE-MRXNPFEDSA-N
• XLogP: 4.84
• TPSA: 142.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.40
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[(5R)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate?

The IUPAC name of 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) is butyl 4-[[(5R)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate.

What is the SMILES notation for butyl 4-[[(5R)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate?

The canonical SMILES for butyl 4-[[(5R)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4Cl)[nH]c(=O)c32)cc1.

What is the InChIKey of butyl 4-[[(5R)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate?

The InChIKey is UVESUBSZIJKKBE-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H23Cl2N5O5/c1-2-3-10-37-24(36)13-4-7-15(8-5-13)28-22(34)16-12-19(33)30-21-20(16)23(35)32-25(31-21)29-18-9-6-14(26)11-17(18)27/h4-9,11,16H,2-3,10,12H2,1H3,(H,28,34)(H3,29,30,31,32,33,35)/t16-/m1/s1.

What are the key properties of butyl 4-[[(5R)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate?

butyl 4-[[(5R)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate has a molecular weight of 544.40 g/mol, XLogP of 4.84, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[[(5R)-2-(2,4-dichloroanilino)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 136719655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).