propan-2-yl (4R)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C21H21N3O3 — CID 7336839

IUPACpropan-2-yl (4R)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@@H](c2ccc(O)cc2)n2c(nc3ccccc32)N1
InChIInChI=1S/C21H21N3O3/c1-12(2)27-20(26)18-13(3)22-21-23-16-6-4-5-7-17(16)24(21)19(18)14-8-10-15(25)11-9-14/h4-12,19,25H,1-3H3,(H,22,23)/t19-/m1/s1
InChIKeyACTDYQWNOCNKHA-LJQANCHMSA-N
MW363.42 g/mol
LogP3.98
Rot. Bonds3

About propan-2-yl (4R)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

propan-2-yl (4R)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 7336839) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is propan-2-yl (4R)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4R)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID7336839
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Namepropan-2-yl (4R)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@@H](c2ccc(O)cc2)n2c(nc3ccccc32)N1
InChIInChI=1S/C21H21N3O3/c1-12(2)27-20(26)18-13(3)22-21-23-16-6-4-5-7-17(16)24(21)19(18)14-8-10-15(25)11-9-14/h4-12,19,25H,1-3H3,(H,22,23)/t19-/m1/s1
InChIKeyACTDYQWNOCNKHA-LJQANCHMSA-N
XLogP3.98
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl (4R)-4-(4-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7336835
propan-2-yl (4S)-4-(4-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7336834
propan-2-yl (4R)-2-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7343014
propan-2-yl (4S)-4-(2-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7339150
propan-2-yl 4-(2-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17067820
propan-2-yl 2-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4061621
methyl 2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4893827
methyl 4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 3157892
methyl (4R)-4-(4-chlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7008844
methyl (4S)-4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 1093125
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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4R)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of propan-2-yl (4R)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 7336839) is propan-2-yl (4R)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for propan-2-yl (4R)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for propan-2-yl (4R)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(O)cc2)n2c(nc3ccccc32)N1.
What is the InChIKey of propan-2-yl (4R)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is ACTDYQWNOCNKHA-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-12(2)27-20(26)18-13(3)22-21-23-16-6-4-5-7-17(16)24(21)19(18)14-8-10-15(25)11-9-14/h4-12,19,25H,1-3H3,(H,22,23)/t19-/m1/s1.
What are the key properties of propan-2-yl (4R)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
propan-2-yl (4R)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 363.42 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4R)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 7336839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).