ethyl (6S)-4-[[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C28H31Cl3N4O4 — CID 98626179

About ethyl (6S)-4-[[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-4-[[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98626179) has the molecular formula C28H31Cl3N4O4 and a molecular weight of 593.94 g/mol. Its IUPAC name is ethyl (6S)-4-[[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-4-[[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 98626179
• Molecular Formula: C28H31Cl3N4O4
• Molecular Weight: 593.94 g/mol
• Exact Mass: 592.14
• IUPAC Name: ethyl (6S)-4-[[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)c3ccc(Cl)cc3)[C@@H](C)C2)N(CC)C(=O)N[C@@H]1c1cccc(Cl)c1Cl
• InChI: InChI=1S/C28H31Cl3N4O4/c1-4-34-22(16-33-13-14-35(17(3)15-33)26(36)18-9-11-19(29)12-10-18)23(27(37)39-5-2)25(32-28(34)38)20-7-6-8-21(30)24(20)31/h6-12,17,25H,4-5,13-16H2,1-3H3,(H,32,38)/t17-,25+/m0/s1
• InChIKey: SFWTVHLMZGEARZ-SSOJOUAXSA-N
• XLogP: 5.40
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.94
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-4-[[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6S)-4-[[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 98626179) is ethyl (6S)-4-[[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (6S)-4-[[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (6S)-4-[[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3ccc(Cl)cc3)[C@@H](C)C2)N(CC)C(=O)N[C@@H]1c1cccc(Cl)c1Cl.

What is the InChIKey of ethyl (6S)-4-[[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is SFWTVHLMZGEARZ-SSOJOUAXSA-N. The full InChI is InChI=1S/C28H31Cl3N4O4/c1-4-34-22(16-33-13-14-35(17(3)15-33)26(36)18-9-11-19(29)12-10-18)23(27(37)39-5-2)25(32-28(34)38)20-7-6-8-21(30)24(20)31/h6-12,17,25H,4-5,13-16H2,1-3H3,(H,32,38)/t17-,25+/m0/s1.

What are the key properties of ethyl (6S)-4-[[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?

ethyl (6S)-4-[[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 593.94 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-4-[[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98626179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).