2,4-diamino-5-[5-chloro-2-(trifluoromethyl)phenyl]-6-nitro-5,7,8,9-tetrahydroimidazo[1,2-a][1,8]naphthyridine-3-carbonitrile

C18H13ClF3N7O2 — CID 135027489

IUPAC2,4-diamino-5-[5-chloro-2-(trifluoromethyl)phenyl]-6-nitro-5,7,8,9-tetrahydroimidazo[1,2-a][1,8]naphthyridine-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1N)C(c1cc(Cl)ccc1C(F)(F)F)C([N+](=O)[O-])=C1NCCN12
InChIInChI=1S/C18H13ClF3N7O2/c19-7-1-2-10(18(20,21)22)8(5-7)11-12-13(24)9(6-23)15(25)27-16(12)28-4-3-26-17(28)14(11)29(30)31/h1-2,5,11,26H,3-4H2,(H4,24,25,27)
InChIKeyUCLDOLLKNKFUSU-UHFFFAOYSA-N
MW451.80 g/mol
LogP2.79
Rot. Bonds2

About 2,4-diamino-5-[5-chloro-2-(trifluoromethyl)phenyl]-6-nitro-5,7,8,9-tetrahydroimidazo[1,2-a][1,8]naphthyridine-3-carbonitrile

2,4-diamino-5-[5-chloro-2-(trifluoromethyl)phenyl]-6-nitro-5,7,8,9-tetrahydroimidazo[1,2-a][1,8]naphthyridine-3-carbonitrile (PubChem CID 135027489) has the molecular formula C18H13ClF3N7O2 and a molecular weight of 451.80 g/mol. Its IUPAC name is 2,4-diamino-5-[5-chloro-2-(trifluoromethyl)phenyl]-6-nitro-5,7,8,9-tetrahydroimidazo[1,2-a][1,8]naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-5-[5-chloro-2-(trifluoromethyl)phenyl]-6-nitro-5,7,8,9-tetrahydroimidazo[1,2-a][1,8]naphthyridine-3-carbonitrile
PubChem CID135027489
Molecular FormulaC18H13ClF3N7O2
Molecular Weight451.80 g/mol
Exact Mass451.08
IUPAC Name2,4-diamino-5-[5-chloro-2-(trifluoromethyl)phenyl]-6-nitro-5,7,8,9-tetrahydroimidazo[1,2-a][1,8]naphthyridine-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1N)C(c1cc(Cl)ccc1C(F)(F)F)C([N+](=O)[O-])=C1NCCN12
InChIInChI=1S/C18H13ClF3N7O2/c19-7-1-2-10(18(20,21)22)8(5-7)11-12-13(24)9(6-23)15(25)27-16(12)28-4-3-26-17(28)14(11)29(30)31/h1-2,5,11,26H,3-4H2,(H4,24,25,27)
InChIKeyUCLDOLLKNKFUSU-UHFFFAOYSA-N
XLogP2.79
TPSA147.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.80
LogP ≤ 52.79
H-Bond Donors ≤ 53
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

6-amino-8-(2-chloroquinolin-3-yl)-9-nitro-2,3,4,8-tetrahydro-1H-pyrido[1,2-a]pyrimidine-7-carbonitrile
CID 146001335
[5,7-diamino-4-(5-chloro-2-fluorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378591
[5,7-diamino-6-cyano-4-(5-fluoro-2-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378586
2-amino-4-(3-chlorophenyl)-6-(4-nitrophenyl)pyridine-3-carbonitrile
CID 5258575
6-(4-chlorophenyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
CID 1477185
2-cyano-3-nitro-4-(trifluoromethyl)benzenesulfonyl chloride
CID 172969060
5-amino-1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 139697479
6-nitro-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 133097281
[5,7-diamino-6-cyano-4-(5-morpholin-4-yl-2-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380085
4-[5-chloro-2-(trifluoromethyl)phenyl]piperidine-1-carbaldehyde
CID 118484630
1-(5-chloro-2-fluorophenyl)imidazolidin-2-one
CID 115370461
5-bromo-2-[4-chloro-2-(trifluoromethyl)phenyl]-3-nitrobenzonitrile
CID 91326647

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-5-[5-chloro-2-(trifluoromethyl)phenyl]-6-nitro-5,7,8,9-tetrahydroimidazo[1,2-a][1,8]naphthyridine-3-carbonitrile?
The IUPAC name of 2,4-diamino-5-[5-chloro-2-(trifluoromethyl)phenyl]-6-nitro-5,7,8,9-tetrahydroimidazo[1,2-a][1,8]naphthyridine-3-carbonitrile (CID 135027489) is 2,4-diamino-5-[5-chloro-2-(trifluoromethyl)phenyl]-6-nitro-5,7,8,9-tetrahydroimidazo[1,2-a][1,8]naphthyridine-3-carbonitrile.
What is the SMILES notation for 2,4-diamino-5-[5-chloro-2-(trifluoromethyl)phenyl]-6-nitro-5,7,8,9-tetrahydroimidazo[1,2-a][1,8]naphthyridine-3-carbonitrile?
The canonical SMILES for 2,4-diamino-5-[5-chloro-2-(trifluoromethyl)phenyl]-6-nitro-5,7,8,9-tetrahydroimidazo[1,2-a][1,8]naphthyridine-3-carbonitrile is N#Cc1c(N)nc2c(c1N)C(c1cc(Cl)ccc1C(F)(F)F)C([N+](=O)[O-])=C1NCCN12.
What is the InChIKey of 2,4-diamino-5-[5-chloro-2-(trifluoromethyl)phenyl]-6-nitro-5,7,8,9-tetrahydroimidazo[1,2-a][1,8]naphthyridine-3-carbonitrile?
The InChIKey is UCLDOLLKNKFUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N7O2/c19-7-1-2-10(18(20,21)22)8(5-7)11-12-13(24)9(6-23)15(25)27-16(12)28-4-3-26-17(28)14(11)29(30)31/h1-2,5,11,26H,3-4H2,(H4,24,25,27).
What are the key properties of 2,4-diamino-5-[5-chloro-2-(trifluoromethyl)phenyl]-6-nitro-5,7,8,9-tetrahydroimidazo[1,2-a][1,8]naphthyridine-3-carbonitrile?
2,4-diamino-5-[5-chloro-2-(trifluoromethyl)phenyl]-6-nitro-5,7,8,9-tetrahydroimidazo[1,2-a][1,8]naphthyridine-3-carbonitrile has a molecular weight of 451.80 g/mol, XLogP of 2.79, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5-[5-chloro-2-(trifluoromethyl)phenyl]-6-nitro-5,7,8,9-tetrahydroimidazo[1,2-a][1,8]naphthyridine-3-carbonitrile is sourced from PubChem (CID 135027489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).