(2R)-N-(2,4-dimethylphenyl)-4-methyl-2-(4-pentoxyphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

C31H34N4O2 — CID 135886826

IUPAC(2R)-N-(2,4-dimethylphenyl)-4-methyl-2-(4-pentoxyphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCCCCCOc1ccc([C@H]2Nc3nc4ccccc4n3C(C)=C2C(=O)Nc2ccc(C)cc2C)cc1
InChIInChI=1S/C31H34N4O2/c1-5-6-9-18-37-24-15-13-23(14-16-24)29-28(30(36)32-25-17-12-20(2)19-21(25)3)22(4)35-27-11-8-7-10-26(27)33-31(35)34-29/h7-8,10-17,19,29H,5-6,9,18H2,1-4H3,(H,32,36)(H,33,34)/t29-/m1/s1
InChIKeyFITXXABFNBMRPY-GDLZYMKVSA-N
MW494.64 g/mol
LogP7.26
Rot. Bonds8

About (2R)-N-(2,4-dimethylphenyl)-4-methyl-2-(4-pentoxyphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide

(2R)-N-(2,4-dimethylphenyl)-4-methyl-2-(4-pentoxyphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (PubChem CID 135886826) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is (2R)-N-(2,4-dimethylphenyl)-4-methyl-2-(4-pentoxyphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name(2R)-N-(2,4-dimethylphenyl)-4-methyl-2-(4-pentoxyphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
PubChem CID135886826
Molecular FormulaC31H34N4O2
Molecular Weight494.64 g/mol
Exact Mass494.27
IUPAC Name(2R)-N-(2,4-dimethylphenyl)-4-methyl-2-(4-pentoxyphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
SMILESCCCCCOc1ccc([C@H]2Nc3nc4ccccc4n3C(C)=C2C(=O)Nc2ccc(C)cc2C)cc1
InChIInChI=1S/C31H34N4O2/c1-5-6-9-18-37-24-15-13-23(14-16-24)29-28(30(36)32-25-17-12-20(2)19-21(25)3)22(4)35-27-11-8-7-10-26(27)33-31(35)34-29/h7-8,10-17,19,29H,5-6,9,18H2,1-4H3,(H,32,36)(H,33,34)/t29-/m1/s1
InChIKeyFITXXABFNBMRPY-GDLZYMKVSA-N
XLogP7.26
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(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
N-(2,4-dimethylphenyl)-5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826937
methyl 2-[4-(diethylamino)phenyl]-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135817255
N-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-pentoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135792704
4-(3,4-diethoxyphenyl)-N-(2,4-dimethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 16761733
N-(2,4-dimethylphenyl)-2-pentoxybenzamide
CID 4946491
(4S)-4-(3,4-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 25287187
(4S)-4-(4-tert-butylphenyl)-N-(2,4-dimethylphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 40857550
benzyl 2-(4-bromophenyl)-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135817266
N-(2,5-dimethylphenyl)-4-pentoxybenzamide
CID 4935012
2,4-dimethyl-N-[[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
CID 17007092

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,4-dimethylphenyl)-4-methyl-2-(4-pentoxyphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of (2R)-N-(2,4-dimethylphenyl)-4-methyl-2-(4-pentoxyphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide (CID 135886826) is (2R)-N-(2,4-dimethylphenyl)-4-methyl-2-(4-pentoxyphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for (2R)-N-(2,4-dimethylphenyl)-4-methyl-2-(4-pentoxyphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for (2R)-N-(2,4-dimethylphenyl)-4-methyl-2-(4-pentoxyphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is CCCCCOc1ccc([C@H]2Nc3nc4ccccc4n3C(C)=C2C(=O)Nc2ccc(C)cc2C)cc1.
What is the InChIKey of (2R)-N-(2,4-dimethylphenyl)-4-methyl-2-(4-pentoxyphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is FITXXABFNBMRPY-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H34N4O2/c1-5-6-9-18-37-24-15-13-23(14-16-24)29-28(30(36)32-25-17-12-20(2)19-21(25)3)22(4)35-27-11-8-7-10-26(27)33-31(35)34-29/h7-8,10-17,19,29H,5-6,9,18H2,1-4H3,(H,32,36)(H,33,34)/t29-/m1/s1.
What are the key properties of (2R)-N-(2,4-dimethylphenyl)-4-methyl-2-(4-pentoxyphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide?
(2R)-N-(2,4-dimethylphenyl)-4-methyl-2-(4-pentoxyphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 7.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,4-dimethylphenyl)-4-methyl-2-(4-pentoxyphenyl)-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 135886826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).