methyl (4R)-4-(3-bromophenyl)-2,7,8-trimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C21H20BrN3O2 — CID 983047

IUPACmethyl (4R)-4-(3-bromophenyl)-2,7,8-trimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCOC(=O)C1=C(C)Nc2nc3cc(C)c(C)cc3n2[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C21H20BrN3O2/c1-11-8-16-17(9-12(11)2)25-19(14-6-5-7-15(22)10-14)18(20(26)27-4)13(3)23-21(25)24-16/h5-10,19H,1-4H3,(H,23,24)/t19-/m1/s1
InChIKeyPYPZXWVDLJAFHU-LJQANCHMSA-N
MW426.31 g/mol
LogP4.88
Rot. Bonds2

About methyl (4R)-4-(3-bromophenyl)-2,7,8-trimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

methyl (4R)-4-(3-bromophenyl)-2,7,8-trimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 983047) has the molecular formula C21H20BrN3O2 and a molecular weight of 426.31 g/mol. Its IUPAC name is methyl (4R)-4-(3-bromophenyl)-2,7,8-trimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-(3-bromophenyl)-2,7,8-trimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID983047
Molecular FormulaC21H20BrN3O2
Molecular Weight426.31 g/mol
Exact Mass425.07
IUPAC Namemethyl (4R)-4-(3-bromophenyl)-2,7,8-trimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCOC(=O)C1=C(C)Nc2nc3cc(C)c(C)cc3n2[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C21H20BrN3O2/c1-11-8-16-17(9-12(11)2)25-19(14-6-5-7-15(22)10-14)18(20(26)27-4)13(3)23-21(25)24-16/h5-10,19H,1-4H3,(H,23,24)/t19-/m1/s1
InChIKeyPYPZXWVDLJAFHU-LJQANCHMSA-N
XLogP4.88
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (4R)-4-(3-bromophenyl)-2,7,8-trimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

prop-2-enyl (4S)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 41095199
heptyl (4R)-4-(3-bromophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 98189163
methyl 2-methyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4899870
methyl (4S)-2-methyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342932
methyl 2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4893827
methyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 1093125
methyl (4R)-4-(4-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7008844
methyl 4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 3157892
methyl (4S)-2-methyl-4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7336824
(4S)-4-(3-methoxyphenyl)-N,2-dimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 714791
methyl (4R)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7343002
cyclohexyl 2-methyl-4-(3-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 22426040

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(3-bromophenyl)-2,7,8-trimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of methyl (4R)-4-(3-bromophenyl)-2,7,8-trimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 983047) is methyl (4R)-4-(3-bromophenyl)-2,7,8-trimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for methyl (4R)-4-(3-bromophenyl)-2,7,8-trimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for methyl (4R)-4-(3-bromophenyl)-2,7,8-trimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is COC(=O)C1=C(C)Nc2nc3cc(C)c(C)cc3n2[C@@H]1c1cccc(Br)c1.
What is the InChIKey of methyl (4R)-4-(3-bromophenyl)-2,7,8-trimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is PYPZXWVDLJAFHU-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20BrN3O2/c1-11-8-16-17(9-12(11)2)25-19(14-6-5-7-15(22)10-14)18(20(26)27-4)13(3)23-21(25)24-16/h5-10,19H,1-4H3,(H,23,24)/t19-/m1/s1.
What are the key properties of methyl (4R)-4-(3-bromophenyl)-2,7,8-trimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
methyl (4R)-4-(3-bromophenyl)-2,7,8-trimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 426.31 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(3-bromophenyl)-2,7,8-trimethyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 983047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).