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

C32H40N4O6 — CID 98174520

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

ethyl (6S)-4-[[(3R)-4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]methyl]-6-(4-tert-butylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98174520) has the molecular formula C32H40N4O6 and a molecular weight of 576.69 g/mol. Its IUPAC name is ethyl (6S)-4-[[(3R)-4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]methyl]-6-(4-tert-butylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-4-[[(3R)-4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]methyl]-6-(4-tert-butylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 98174520
• Molecular Formula: C32H40N4O6
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.29
• IUPAC Name: ethyl (6S)-4-[[(3R)-4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]methyl]-6-(4-tert-butylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(C(=O)c3ccc4c(c3)OCO4)[C@H](C)C2)N(C)C(=O)N[C@H]1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C32H40N4O6/c1-7-40-30(38)27-24(34(6)31(39)33-28(27)21-8-11-23(12-9-21)32(3,4)5)18-35-14-15-36(20(2)17-35)29(37)22-10-13-25-26(16-22)42-19-41-25/h8-13,16,20,28H,7,14-15,17-19H2,1-6H3,(H,33,39)/t20-,28+/m1/s1
• InChIKey: UDTUQPPZKORCFD-NGOKVRLYSA-N
• XLogP: 4.07
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (6S)-4-[[(3R)-4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]methyl]-6-(4-tert-butylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 98174520) is ethyl (6S)-4-[[(3R)-4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]methyl]-6-(4-tert-butylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (6S)-4-[[(3R)-4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]methyl]-6-(4-tert-butylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C(=O)c3ccc4c(c3)OCO4)[C@H](C)C2)N(C)C(=O)N[C@H]1c1ccc(C(C)(C)C)cc1.

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

The InChIKey is UDTUQPPZKORCFD-NGOKVRLYSA-N. The full InChI is InChI=1S/C32H40N4O6/c1-7-40-30(38)27-24(34(6)31(39)33-28(27)21-8-11-23(12-9-21)32(3,4)5)18-35-14-15-36(20(2)17-35)29(37)22-10-13-25-26(16-22)42-19-41-25/h8-13,16,20,28H,7,14-15,17-19H2,1-6H3,(H,33,39)/t20-,28+/m1/s1.

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

ethyl (6S)-4-[[(3R)-4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]methyl]-6-(4-tert-butylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 576.69 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-4-[[(3R)-4-(1,3-benzodioxole-5-carbonyl)-3-methylpiperazin-1-yl]methyl]-6-(4-tert-butylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98174520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).