1,3-benzodioxol-5-ylmethyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H17ClN2O5 — CID 1007250

About 1,3-benzodioxol-5-ylmethyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

1,3-benzodioxol-5-ylmethyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1007250) has the molecular formula C20H17ClN2O5 and a molecular weight of 400.82 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 1,3-benzodioxol-5-ylmethyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 1007250
• Molecular Formula: C20H17ClN2O5
• Molecular Weight: 400.82 g/mol
• Exact Mass: 400.08
• IUPAC Name: 1,3-benzodioxol-5-ylmethyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2ccc(Cl)cc2)NC(=O)N1
• InChI: InChI=1S/C20H17ClN2O5/c1-11-17(18(23-20(25)22-11)13-3-5-14(21)6-4-13)19(24)26-9-12-2-7-15-16(8-12)28-10-27-15/h2-8,18H,9-10H2,1H3,(H2,22,23,25)/t18-/m0/s1
• InChIKey: BQJXSNRAUHEWIW-SFHVURJKSA-N
• XLogP: 3.44
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.82
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1,3-benzodioxol-5-ylmethyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 1007250) is 1,3-benzodioxol-5-ylmethyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for 1,3-benzodioxol-5-ylmethyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2ccc(Cl)cc2)NC(=O)N1.

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

The InChIKey is BQJXSNRAUHEWIW-SFHVURJKSA-N. The full InChI is InChI=1S/C20H17ClN2O5/c1-11-17(18(23-20(25)22-11)13-3-5-14(21)6-4-13)19(24)26-9-12-2-7-15-16(8-12)28-10-27-15/h2-8,18H,9-10H2,1H3,(H2,22,23,25)/t18-/m0/s1.

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

1,3-benzodioxol-5-ylmethyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 400.82 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxol-5-ylmethyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1007250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).