2-phenylethyl (4S)-6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C27H26N2O4 — CID 1110660

About 2-phenylethyl (4S)-6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-phenylethyl (4S)-6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1110660) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-phenylethyl (4S)-6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-phenylethyl (4S)-6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 1110660
• Molecular Formula: C27H26N2O4
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.19
• IUPAC Name: 2-phenylethyl (4S)-6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc(OCc3ccccc3)c2)NC(=O)N1
• InChI: InChI=1S/C27H26N2O4/c1-19-24(26(30)32-16-15-20-9-4-2-5-10-20)25(29-27(31)28-19)22-13-8-14-23(17-22)33-18-21-11-6-3-7-12-21/h2-14,17,25H,15-16,18H2,1H3,(H2,28,29,31)/t25-/m0/s1
• InChIKey: QXKFCVZURABKTG-VWLOTQADSA-N
• XLogP: 4.68
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (4S)-6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of 2-phenylethyl (4S)-6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 1110660) is 2-phenylethyl (4S)-6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for 2-phenylethyl (4S)-6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for 2-phenylethyl (4S)-6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccc(OCc3ccccc3)c2)NC(=O)N1.

What is the InChIKey of 2-phenylethyl (4S)-6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is QXKFCVZURABKTG-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-19-24(26(30)32-16-15-20-9-4-2-5-10-20)25(29-27(31)28-19)22-13-8-14-23(17-22)33-18-21-11-6-3-7-12-21/h2-14,17,25H,15-16,18H2,1H3,(H2,28,29,31)/t25-/m0/s1.

What are the key properties of 2-phenylethyl (4S)-6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?

2-phenylethyl (4S)-6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylethyl (4S)-6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1110660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).