ethyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C24H30N6O5 — CID 95201934

About ethyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95201934) has the molecular formula C24H30N6O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is ethyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 95201934
• Molecular Formula: C24H30N6O5
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.23
• IUPAC Name: ethyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C24H30N6O5/c1-4-35-22(31)20-17(15-29-10-12-30(13-11-29)23-25-8-5-9-26-23)27-24(32)28-21(20)16-6-7-18(33-2)19(14-16)34-3/h5-9,14,21H,4,10-13,15H2,1-3H3,(H2,27,28,32)/t21-/m0/s1
• InChIKey: VJYQNFCBIAKDOC-NRFANRHFSA-N
• XLogP: 1.49
• TPSA: 118.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95201934) is ethyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1.

What is the InChIKey of ethyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is VJYQNFCBIAKDOC-NRFANRHFSA-N. The full InChI is InChI=1S/C24H30N6O5/c1-4-35-22(31)20-17(15-29-10-12-30(13-11-29)23-25-8-5-9-26-23)27-24(32)28-21(20)16-6-7-18(33-2)19(14-16)34-3/h5-9,14,21H,4,10-13,15H2,1-3H3,(H2,27,28,32)/t21-/m0/s1.

What are the key properties of ethyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 482.54 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95201934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).