benzyl 6-methyl-2-oxo-4-(1-propylbenzimidazol-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H24N4O3 — CID 47087907

IUPACbenzyl 6-methyl-2-oxo-4-(1-propylbenzimidazol-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCn1c(C2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)nc2ccccc21
InChIInChI=1S/C23H24N4O3/c1-3-13-27-18-12-8-7-11-17(18)25-21(27)20-19(15(2)24-23(29)26-20)22(28)30-14-16-9-5-4-6-10-16/h4-12,20H,3,13-14H2,1-2H3,(H2,24,26,29)
InChIKeyAQJAGFWVQARZDA-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.82
Rot. Bonds6

About benzyl 6-methyl-2-oxo-4-(1-propylbenzimidazol-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

benzyl 6-methyl-2-oxo-4-(1-propylbenzimidazol-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 47087907) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is benzyl 6-methyl-2-oxo-4-(1-propylbenzimidazol-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 6-methyl-2-oxo-4-(1-propylbenzimidazol-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID47087907
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Namebenzyl 6-methyl-2-oxo-4-(1-propylbenzimidazol-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCn1c(C2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)nc2ccccc21
InChIInChI=1S/C23H24N4O3/c1-3-13-27-18-12-8-7-11-17(18)25-21(27)20-19(15(2)24-23(29)26-20)22(28)30-14-16-9-5-4-6-10-16/h4-12,20H,3,13-14H2,1-2H3,(H2,24,26,29)
InChIKeyAQJAGFWVQARZDA-UHFFFAOYSA-N
XLogP3.82
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl 6-methyl-2-oxo-4-(1-propylbenzimidazol-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 6-methyl-2-oxo-4-(1-propylbenzimidazol-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of benzyl 6-methyl-2-oxo-4-(1-propylbenzimidazol-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 47087907) is benzyl 6-methyl-2-oxo-4-(1-propylbenzimidazol-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 6-methyl-2-oxo-4-(1-propylbenzimidazol-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 6-methyl-2-oxo-4-(1-propylbenzimidazol-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCn1c(C2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)nc2ccccc21.
What is the InChIKey of benzyl 6-methyl-2-oxo-4-(1-propylbenzimidazol-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is AQJAGFWVQARZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-3-13-27-18-12-8-7-11-17(18)25-21(27)20-19(15(2)24-23(29)26-20)22(28)30-14-16-9-5-4-6-10-16/h4-12,20H,3,13-14H2,1-2H3,(H2,24,26,29).
What are the key properties of benzyl 6-methyl-2-oxo-4-(1-propylbenzimidazol-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
benzyl 6-methyl-2-oxo-4-(1-propylbenzimidazol-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 404.47 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-methyl-2-oxo-4-(1-propylbenzimidazol-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 47087907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).