ethyl (4R)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C27H34N4O4 — CID 92661188

About ethyl (4R)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 92661188) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is ethyl (4R)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 92661188
• Molecular Formula: C27H34N4O4
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.26
• IUPAC Name: ethyl (4R)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(OC(C)C)cc1
• InChI: InChI=1S/C27H34N4O4/c1-4-34-26(32)24-23(18-30-14-16-31(17-15-30)21-8-6-5-7-9-21)28-27(33)29-25(24)20-10-12-22(13-11-20)35-19(2)3/h5-13,19,25H,4,14-18H2,1-3H3,(H2,28,29,33)/t25-/m1/s1
• InChIKey: ORCAMNLZJCICQH-RUZDIDTESA-N
• XLogP: 3.47
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4R)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 92661188) is ethyl (4R)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4R)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4R)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(OC(C)C)cc1.

What is the InChIKey of ethyl (4R)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is ORCAMNLZJCICQH-RUZDIDTESA-N. The full InChI is InChI=1S/C27H34N4O4/c1-4-34-26(32)24-23(18-30-14-16-31(17-15-30)21-8-6-5-7-9-21)28-27(33)29-25(24)20-10-12-22(13-11-20)35-19(2)3/h5-13,19,25H,4,14-18H2,1-3H3,(H2,28,29,33)/t25-/m1/s1.

What are the key properties of ethyl (4R)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4R)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 478.59 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 92661188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).