1-[5-nitro-1-(pyridin-3-ylmethyl)-2H-pyrimidin-2-yl]-5-(trifluoromethoxy)benzimidazole

C18H13F3N6O3 — CID 151770681

IUPAC1-[5-nitro-1-(pyridin-3-ylmethyl)-2H-pyrimidin-2-yl]-5-(trifluoromethoxy)benzimidazole
SMILESO=[N+]([O-])C1=CN(Cc2cccnc2)C(n2cnc3cc(OC(F)(F)F)ccc32)N=C1
InChIInChI=1S/C18H13F3N6O3/c19-18(20,21)30-14-3-4-16-15(6-14)24-11-26(16)17-23-8-13(27(28)29)10-25(17)9-12-2-1-5-22-7-12/h1-8,10-11,17H,9H2
InChIKeyRSNCDXUNJKDBEO-UHFFFAOYSA-N
MW418.34 g/mol
LogP3.49
Rot. Bonds5

About 1-[5-nitro-1-(pyridin-3-ylmethyl)-2H-pyrimidin-2-yl]-5-(trifluoromethoxy)benzimidazole

1-[5-nitro-1-(pyridin-3-ylmethyl)-2H-pyrimidin-2-yl]-5-(trifluoromethoxy)benzimidazole (PubChem CID 151770681) has the molecular formula C18H13F3N6O3 and a molecular weight of 418.34 g/mol. Its IUPAC name is 1-[5-nitro-1-(pyridin-3-ylmethyl)-2H-pyrimidin-2-yl]-5-(trifluoromethoxy)benzimidazole.

Molecular Properties

Compound Name1-[5-nitro-1-(pyridin-3-ylmethyl)-2H-pyrimidin-2-yl]-5-(trifluoromethoxy)benzimidazole
PubChem CID151770681
Molecular FormulaC18H13F3N6O3
Molecular Weight418.34 g/mol
Exact Mass418.10
IUPAC Name1-[5-nitro-1-(pyridin-3-ylmethyl)-2H-pyrimidin-2-yl]-5-(trifluoromethoxy)benzimidazole
SMILESO=[N+]([O-])C1=CN(Cc2cccnc2)C(n2cnc3cc(OC(F)(F)F)ccc32)N=C1
InChIInChI=1S/C18H13F3N6O3/c19-18(20,21)30-14-3-4-16-15(6-14)24-11-26(16)17-23-8-13(27(28)29)10-25(17)9-12-2-1-5-22-7-12/h1-8,10-11,17H,9H2
InChIKeyRSNCDXUNJKDBEO-UHFFFAOYSA-N
XLogP3.49
TPSA98.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(pyridin-3-ylmethyl)-8-(trifluoromethoxy)imidazo[1,5-a]quinoxalin-4-one
CID 171355597
9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one
CID 59726930
(6R)-6-hydroxy-1-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-2-one
CID 26138380
3-[(3-fluoro-4-nitrophenoxy)methyl]pyridine
CID 22010197
N-(pyridin-3-ylmethyl)-1-[4-[2-[2-(trifluoromethoxy)phenoxy]ethoxy]phenyl]benzimidazole-5-carboxamide
CID 67011613
1'-(pyridin-3-ylmethyl)-6-(trifluoromethoxy)spiro[2H-1-benzofuran-3,3'-indole]-2'-one
CID 59263507
(6R)-1-propan-2-yl-4-(pyridin-3-ylmethyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 26228502
2-methyl-1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid
CID 56670245
2-pyridin-3-yl-1-[4-(trifluoromethoxy)phenyl]ethanol
CID 104735698
4-nitro-1-[[4-(trifluoromethoxy)phenyl]methyl]imidazole
CID 59103037
N-(pyridin-3-ylmethyl)-6-[3-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 67222014
1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466

Frequently Asked Questions

What is the IUPAC name of 1-[5-nitro-1-(pyridin-3-ylmethyl)-2H-pyrimidin-2-yl]-5-(trifluoromethoxy)benzimidazole?
The IUPAC name of 1-[5-nitro-1-(pyridin-3-ylmethyl)-2H-pyrimidin-2-yl]-5-(trifluoromethoxy)benzimidazole (CID 151770681) is 1-[5-nitro-1-(pyridin-3-ylmethyl)-2H-pyrimidin-2-yl]-5-(trifluoromethoxy)benzimidazole.
What is the SMILES notation for 1-[5-nitro-1-(pyridin-3-ylmethyl)-2H-pyrimidin-2-yl]-5-(trifluoromethoxy)benzimidazole?
The canonical SMILES for 1-[5-nitro-1-(pyridin-3-ylmethyl)-2H-pyrimidin-2-yl]-5-(trifluoromethoxy)benzimidazole is O=[N+]([O-])C1=CN(Cc2cccnc2)C(n2cnc3cc(OC(F)(F)F)ccc32)N=C1.
What is the InChIKey of 1-[5-nitro-1-(pyridin-3-ylmethyl)-2H-pyrimidin-2-yl]-5-(trifluoromethoxy)benzimidazole?
The InChIKey is RSNCDXUNJKDBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O3/c19-18(20,21)30-14-3-4-16-15(6-14)24-11-26(16)17-23-8-13(27(28)29)10-25(17)9-12-2-1-5-22-7-12/h1-8,10-11,17H,9H2.
What are the key properties of 1-[5-nitro-1-(pyridin-3-ylmethyl)-2H-pyrimidin-2-yl]-5-(trifluoromethoxy)benzimidazole?
1-[5-nitro-1-(pyridin-3-ylmethyl)-2H-pyrimidin-2-yl]-5-(trifluoromethoxy)benzimidazole has a molecular weight of 418.34 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-nitro-1-(pyridin-3-ylmethyl)-2H-pyrimidin-2-yl]-5-(trifluoromethoxy)benzimidazole is sourced from PubChem (CID 151770681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).