ethyl (4R)-4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C20H18ClN3O2 — CID 7307565

IUPACethyl (4R)-4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccccc1Cl
InChIInChI=1S/C20H18ClN3O2/c1-3-26-19(25)17-12(2)22-20-23-15-10-6-7-11-16(15)24(20)18(17)13-8-4-5-9-14(13)21/h4-11,18H,3H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyNMJUCCCUVVRRBA-SFHVURJKSA-N
MW367.84 g/mol
LogP4.54
Rot. Bonds3

About ethyl (4R)-4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

ethyl (4R)-4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 7307565) has the molecular formula C20H18ClN3O2 and a molecular weight of 367.84 g/mol. Its IUPAC name is ethyl (4R)-4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID7307565
Molecular FormulaC20H18ClN3O2
Molecular Weight367.84 g/mol
Exact Mass367.11
IUPAC Nameethyl (4R)-4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccccc1Cl
InChIInChI=1S/C20H18ClN3O2/c1-3-26-19(25)17-12(2)22-20-23-15-10-6-7-11-16(15)24(20)18(17)13-8-4-5-9-14(13)21/h4-11,18H,3H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyNMJUCCCUVVRRBA-SFHVURJKSA-N
XLogP4.54
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4860234
ethyl 4-(2,4-dichlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4891181
ethyl (4R)-4-(2,4-dichlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7318927
heptyl 4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 22425851
ethyl 4-(2-chlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17197990
(4S)-4-(2-chlorophenyl)-N,N-diethyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 51404516
ethyl (4R)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7318930
ethyl (4R)-4-(2,3-dimethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342790
cyclohexyl (4R)-4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 51406861
ethyl (4S)-2-methyl-4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7306267
ethyl (4S)-4-(4-ethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342766
ethyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 1093126

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (4R)-4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 7307565) is ethyl (4R)-4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (4R)-4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccccc1Cl.
What is the InChIKey of ethyl (4R)-4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is NMJUCCCUVVRRBA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18ClN3O2/c1-3-26-19(25)17-12(2)22-20-23-15-10-6-7-11-16(15)24(20)18(17)13-8-4-5-9-14(13)21/h4-11,18H,3H2,1-2H3,(H,22,23)/t18-/m0/s1.
What are the key properties of ethyl (4R)-4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (4R)-4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 367.84 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(2-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 7307565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).