N-[4-[(4S)-3-benzoyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]phenyl]acetamide

C26H22N4O2 — CID 42586376

IUPACN-[4-[(4S)-3-benzoyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc([C@H]2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C26H22N4O2/c1-16-23(25(32)19-8-4-3-5-9-19)24(18-12-14-20(15-13-18)28-17(2)31)30-22-11-7-6-10-21(22)29-26(30)27-16/h3-15,24H,1-2H3,(H,27,29)(H,28,31)/t24-/m0/s1
InChIKeyQAFSCLJGTWWAAG-DEOSSOPVSA-N
MW422.49 g/mol
LogP5.17
Rot. Bonds4

About N-[4-[(4S)-3-benzoyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]phenyl]acetamide

N-[4-[(4S)-3-benzoyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]phenyl]acetamide (PubChem CID 42586376) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[4-[(4S)-3-benzoyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(4S)-3-benzoyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]phenyl]acetamide
PubChem CID42586376
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC NameN-[4-[(4S)-3-benzoyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc([C@H]2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C26H22N4O2/c1-16-23(25(32)19-8-4-3-5-9-19)24(18-12-14-20(15-13-18)28-17(2)31)30-22-11-7-6-10-21(22)29-26(30)27-16/h3-15,24H,1-2H3,(H,27,29)(H,28,31)/t24-/m0/s1
InChIKeyQAFSCLJGTWWAAG-DEOSSOPVSA-N
XLogP5.17
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methyl-4-naphthalen-2-yl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl)-phenylmethanone
CID 175670553
(4S)-2-methyl-N,4-diphenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7307460
(4R)-N-(4-chlorophenyl)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 29157595
[(4R)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone
CID 1267525
(4S)-N-(4-fluorophenyl)-2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7343044
N-(4-chlorophenyl)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 17035577
N-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 17121269
(4S)-4-(3-hydroxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 7342944
2-methyl-4-(4-methylphenyl)-N-[4-(trifluoromethyl)phenyl]-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 4689065
[4-(4-ethoxy-3-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone
CID 5312019
methyl 2-methyl-4-(4-methylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4893827
(4R)-N-(3-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 92707270

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4S)-3-benzoyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(4S)-3-benzoyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]phenyl]acetamide (CID 42586376) is N-[4-[(4S)-3-benzoyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(4S)-3-benzoyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(4S)-3-benzoyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]phenyl]acetamide is CC(=O)Nc1ccc([C@H]2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1.
What is the InChIKey of N-[4-[(4S)-3-benzoyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]phenyl]acetamide?
The InChIKey is QAFSCLJGTWWAAG-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H22N4O2/c1-16-23(25(32)19-8-4-3-5-9-19)24(18-12-14-20(15-13-18)28-17(2)31)30-22-11-7-6-10-21(22)29-26(30)27-16/h3-15,24H,1-2H3,(H,27,29)(H,28,31)/t24-/m0/s1.
What are the key properties of N-[4-[(4S)-3-benzoyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]phenyl]acetamide?
N-[4-[(4S)-3-benzoyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]phenyl]acetamide has a molecular weight of 422.49 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4S)-3-benzoyl-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-4-yl]phenyl]acetamide is sourced from PubChem (CID 42586376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).