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

C26H37Cl2N5O4 — CID 98388932

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

ethyl (6S)-4-[[(3R)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98388932) has the molecular formula C26H37Cl2N5O4 and a molecular weight of 554.52 g/mol. Its IUPAC name is ethyl (6S)-4-[[(3R)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-4-[[(3R)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 98388932
• Molecular Formula: C26H37Cl2N5O4
• Molecular Weight: 554.52 g/mol
• Exact Mass: 553.22
• IUPAC Name: ethyl (6S)-4-[[(3R)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)NC(C)(C)C)[C@H](C)C2)N(CC)C(=O)N[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H37Cl2N5O4/c1-7-32-20(15-31-11-12-33(16(3)14-31)25(36)30-26(4,5)6)21(23(34)37-8-2)22(29-24(32)35)18-10-9-17(27)13-19(18)28/h9-10,13,16,22H,7-8,11-12,14-15H2,1-6H3,(H,29,35)(H,30,36)/t16-,22-/m1/s1
• InChIKey: UZISVCXYHQEBCP-OPAMFIHVSA-N
• XLogP: 4.41
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.52
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (6S)-4-[[(3R)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 98388932) is ethyl (6S)-4-[[(3R)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6S)-4-[[(3R)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)NC(C)(C)C)[C@H](C)C2)N(CC)C(=O)N[C@@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is UZISVCXYHQEBCP-OPAMFIHVSA-N. The full InChI is InChI=1S/C26H37Cl2N5O4/c1-7-32-20(15-31-11-12-33(16(3)14-31)25(36)30-26(4,5)6)21(23(34)37-8-2)22(29-24(32)35)18-10-9-17(27)13-19(18)28/h9-10,13,16,22H,7-8,11-12,14-15H2,1-6H3,(H,29,35)(H,30,36)/t16-,22-/m1/s1.

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

ethyl (6S)-4-[[(3R)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 554.52 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-4-[[(3R)-4-(tert-butylcarbamoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98388932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).