N,N-dimethyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;bis(2,2,2-trifluoroacetic acid)

C22H18F6N4O4 — CID 87114986

IUPACN,N-dimethyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)c1ccc(-c2ccn3c(n2)nc2ccccc23)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16N4.2C2HF3O2/c1-21(2)14-9-7-13(8-10-14)15-11-12-22-17-6-4-3-5-16(17)20-18(22)19-15;2*3-2(4,5)1(6)7/h3-12H,1-2H3;2*(H,6,7)
InChIKeyIBVZLWBYPNASCB-UHFFFAOYSA-N
MW516.40 g/mol
LogP4.88
Rot. Bonds2

About N,N-dimethyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;bis(2,2,2-trifluoroacetic acid)

N,N-dimethyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87114986) has the molecular formula C22H18F6N4O4 and a molecular weight of 516.40 g/mol. Its IUPAC name is N,N-dimethyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N-dimethyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;bis(2,2,2-trifluoroacetic acid)
PubChem CID87114986
Molecular FormulaC22H18F6N4O4
Molecular Weight516.40 g/mol
Exact Mass516.12
IUPAC NameN,N-dimethyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)c1ccc(-c2ccn3c(n2)nc2ccccc23)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16N4.2C2HF3O2/c1-21(2)14-9-7-13(8-10-14)15-11-12-22-17-6-4-3-5-16(17)20-18(22)19-15;2*3-2(4,5)1(6)7/h3-12H,1-2H3;2*(H,6,7)
InChIKeyIBVZLWBYPNASCB-UHFFFAOYSA-N
XLogP4.88
TPSA108.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.40
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-pyrimido[1,2-a]benzimidazol-2-ylphenol
CID 58362501
N-(3-fluoropropyl)-4-pyrimido[1,2-a]benzimidazol-2-ylaniline
CID 53340869
2-(trifluoromethyl)pyrimido[1,2-a]benzimidazole
CID 11851221
N,N-dimethylpyrido[1,2-a]benzimidazol-3-amine
CID 142743723
2-[3-[2,6-bis(4-quinolin-2-ylphenyl)-4-pyridinyl]phenyl]pyrimido[1,2-a]benzimidazole
CID 148614983
N,N,2-trimethyl-7-phenylimidazo[1,2-a]pyrimidin-3-amine
CID 134862852
2-ethylpyrimido[1,2-a]benzimidazole
CID 86020727
[1-(3-chlorophenyl)imidazo[1,5-a]pyridin-3-yl]-[3-[4-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 171931857
(2-tert-butylbenzimidazol-1-yl)-(4-phenylphenyl)methanone
CID 175870012
2-[4-(dimethylamino)phenyl]quinolin-6-ol
CID 46931569
N,N-dimethylpyrazolo[1,5-a]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 122446343
2-[2-(trifluoromethyl)benzimidazol-1-yl]butanoic acid
CID 646477

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,N-dimethyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;bis(2,2,2-trifluoroacetic acid) (CID 87114986) is N,N-dimethyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,N-dimethyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,N-dimethyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;bis(2,2,2-trifluoroacetic acid) is CN(C)c1ccc(-c2ccn3c(n2)nc2ccccc23)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IBVZLWBYPNASCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4.2C2HF3O2/c1-21(2)14-9-7-13(8-10-14)15-11-12-22-17-6-4-3-5-16(17)20-18(22)19-15;2*3-2(4,5)1(6)7/h3-12H,1-2H3;2*(H,6,7).
What are the key properties of N,N-dimethyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;bis(2,2,2-trifluoroacetic acid)?
N,N-dimethyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 516.40 g/mol, XLogP of 4.88, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-pyrimido[1,2-a]benzimidazol-2-ylaniline;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87114986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).