methyl 2-[4-(diethylamino)phenyl]-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C23H26N4O2 — CID 135817255

IUPACmethyl 2-[4-(diethylamino)phenyl]-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCN(CC)c1ccc(C2Nc3nc4ccccc4n3C(C)=C2C(=O)OC)cc1
InChIInChI=1S/C23H26N4O2/c1-5-26(6-2)17-13-11-16(12-14-17)21-20(22(28)29-4)15(3)27-19-10-8-7-9-18(19)24-23(27)25-21/h7-14,21H,5-6H2,1-4H3,(H,24,25)
InChIKeyZWEJYKRZMYGFRT-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.45
Rot. Bonds5

About methyl 2-[4-(diethylamino)phenyl]-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

methyl 2-[4-(diethylamino)phenyl]-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 135817255) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is methyl 2-[4-(diethylamino)phenyl]-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(diethylamino)phenyl]-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID135817255
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Namemethyl 2-[4-(diethylamino)phenyl]-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCN(CC)c1ccc(C2Nc3nc4ccccc4n3C(C)=C2C(=O)OC)cc1
InChIInChI=1S/C23H26N4O2/c1-5-26(6-2)17-13-11-16(12-14-17)21-20(22(28)29-4)15(3)27-19-10-8-7-9-18(19)24-23(27)25-21/h7-14,21H,5-6H2,1-4H3,(H,24,25)
InChIKeyZWEJYKRZMYGFRT-UHFFFAOYSA-N
XLogP4.45
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[4-(diethylamino)phenyl]-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 137175960
benzyl 2-(4-bromophenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135817266
tert-butyl 2-(3,4-dimethoxyphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135817274
methyl (6S)-6-[4-(diethylamino)phenyl]-3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 39902578
(2R)-N-(2,4-dimethylphenyl)-4-methyl-2-(4-pentoxyphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 135886826
(2R)-2-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 135935216
N-(2,4-dimethylphenyl)-4-methyl-2-(4-methylsulfanylphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 135842784
methyl 2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4893827
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 4-(4-fluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 3157892
methyl (6S)-6-(4-ethylphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 41119288

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(diethylamino)phenyl]-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of methyl 2-[4-(diethylamino)phenyl]-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 135817255) is methyl 2-[4-(diethylamino)phenyl]-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for methyl 2-[4-(diethylamino)phenyl]-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for methyl 2-[4-(diethylamino)phenyl]-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCN(CC)c1ccc(C2Nc3nc4ccccc4n3C(C)=C2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-(diethylamino)phenyl]-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is ZWEJYKRZMYGFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-5-26(6-2)17-13-11-16(12-14-17)21-20(22(28)29-4)15(3)27-19-10-8-7-9-18(19)24-23(27)25-21/h7-14,21H,5-6H2,1-4H3,(H,24,25).
What are the key properties of methyl 2-[4-(diethylamino)phenyl]-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
methyl 2-[4-(diethylamino)phenyl]-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 390.49 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(diethylamino)phenyl]-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 135817255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).