1,3-benzodioxol-5-ylmethyl (4S)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H23N3O5 — CID 1036246

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

1,3-benzodioxol-5-ylmethyl (4S)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1036246) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl (4S)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 1,3-benzodioxol-5-ylmethyl (4S)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 1036246
• Molecular Formula: C22H23N3O5
• Molecular Weight: 409.44 g/mol
• Exact Mass: 409.16
• IUPAC Name: 1,3-benzodioxol-5-ylmethyl (4S)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2ccc(N(C)C)cc2)NC(=O)N1
• InChI: InChI=1S/C22H23N3O5/c1-13-19(21(26)28-11-14-4-9-17-18(10-14)30-12-29-17)20(24-22(27)23-13)15-5-7-16(8-6-15)25(2)3/h4-10,20H,11-12H2,1-3H3,(H2,23,24,27)/t20-/m0/s1
• InChIKey: PRRKOJKNZIOZEJ-FQEVSTJZSA-N
• XLogP: 2.85
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.44
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1,3-benzodioxol-5-ylmethyl (4S)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 1036246) is 1,3-benzodioxol-5-ylmethyl (4S)-4-[4-(dimethylamino)phenyl]-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-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

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

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

The InChIKey is PRRKOJKNZIOZEJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-13-19(21(26)28-11-14-4-9-17-18(10-14)30-12-29-17)20(24-22(27)23-13)15-5-7-16(8-6-15)25(2)3/h4-10,20H,11-12H2,1-3H3,(H2,23,24,27)/t20-/m0/s1.

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

1,3-benzodioxol-5-ylmethyl (4S)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxol-5-ylmethyl (4S)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1036246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).