benzyl (4S)-6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H24N2O4 — CID 1351853

About benzyl (4S)-6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

benzyl (4S)-6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1351853) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is benzyl (4S)-6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: benzyl (4S)-6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 1351853
• Molecular Formula: C22H24N2O4
• Molecular Weight: 380.44 g/mol
• Exact Mass: 380.17
• IUPAC Name: benzyl (4S)-6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2OC(C)C)NC(=O)N1
• InChI: InChI=1S/C22H24N2O4/c1-14(2)28-18-12-8-7-11-17(18)20-19(15(3)23-22(26)24-20)21(25)27-13-16-9-5-4-6-10-16/h4-12,14,20H,13H2,1-3H3,(H2,23,24,26)/t20-/m0/s1
• InChIKey: ZFGKCQHGGGZLIA-FQEVSTJZSA-N
• XLogP: 3.85
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.44
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of benzyl (4S)-6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 1351853) is benzyl (4S)-6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for benzyl (4S)-6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2OC(C)C)NC(=O)N1.

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

The InChIKey is ZFGKCQHGGGZLIA-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-14(2)28-18-12-8-7-11-17(18)20-19(15(3)23-22(26)24-20)21(25)27-13-16-9-5-4-6-10-16/h4-12,14,20H,13H2,1-3H3,(H2,23,24,26)/t20-/m0/s1.

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

benzyl (4S)-6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4S)-6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1351853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).