2-N-(5-methoxy-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine

C18H14F3N5O3 — CID 118101516

IUPAC2-N-(5-methoxy-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine
SMILESCOc1ccc([N+](=O)[O-])c(Nc2cncc(Nc3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C18H14F3N5O3/c1-29-13-6-7-15(26(27)28)14(8-13)24-17-10-22-9-16(25-17)23-12-4-2-11(3-5-12)18(19,20)21/h2-10H,1H3,(H2,23,24,25)
InChIKeyDTYUVNDRDIBXAV-UHFFFAOYSA-N
MW405.34 g/mol
LogP4.90
Rot. Bonds6

About 2-N-(5-methoxy-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine

2-N-(5-methoxy-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine (PubChem CID 118101516) has the molecular formula C18H14F3N5O3 and a molecular weight of 405.34 g/mol. Its IUPAC name is 2-N-(5-methoxy-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine.

Molecular Properties

Compound Name2-N-(5-methoxy-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine
PubChem CID118101516
Molecular FormulaC18H14F3N5O3
Molecular Weight405.34 g/mol
Exact Mass405.10
IUPAC Name2-N-(5-methoxy-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine
SMILESCOc1ccc([N+](=O)[O-])c(Nc2cncc(Nc3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C18H14F3N5O3/c1-29-13-6-7-15(26(27)28)14(8-13)24-17-10-22-9-16(25-17)23-12-4-2-11(3-5-12)18(19,20)21/h2-10H,1H3,(H2,23,24,25)
InChIKeyDTYUVNDRDIBXAV-UHFFFAOYSA-N
XLogP4.90
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methoxy-N-(4-methylphenyl)-2-nitroaniline
CID 67365056
5-fluoro-N-(4-methoxyphenyl)-2-nitroaniline
CID 18994149
3-chloro-N-(5-methoxy-2-nitrophenyl)pyridin-4-amine
CID 169316055
4-methoxy-2-[4-(trifluoromethyl)anilino]benzonitrile
CID 81296556
N-(5-methoxy-2-nitrophenyl)-2-methylsulfanylpyrimidin-4-amine
CID 142742959
6-(6-methoxy-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 118095066
N-(4-methoxy-2-nitrophenyl)pyridin-4-amine
CID 121011704
N-tert-butyl-2-nitro-5-[4-(trifluoromethyl)phenoxy]aniline;dihydroxy(oxo)phosphanium
CID 70464751
5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040625
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533481
6-chloro-3-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine
CID 43330264
(2R)-2-(4-methoxy-2-nitrophenoxy)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 7473538

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-methoxy-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine?
The IUPAC name of 2-N-(5-methoxy-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine (CID 118101516) is 2-N-(5-methoxy-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine.
What is the SMILES notation for 2-N-(5-methoxy-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine?
The canonical SMILES for 2-N-(5-methoxy-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine is COc1ccc([N+](=O)[O-])c(Nc2cncc(Nc3ccc(C(F)(F)F)cc3)n2)c1.
What is the InChIKey of 2-N-(5-methoxy-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine?
The InChIKey is DTYUVNDRDIBXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O3/c1-29-13-6-7-15(26(27)28)14(8-13)24-17-10-22-9-16(25-17)23-12-4-2-11(3-5-12)18(19,20)21/h2-10H,1H3,(H2,23,24,25).
What are the key properties of 2-N-(5-methoxy-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine?
2-N-(5-methoxy-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine has a molecular weight of 405.34 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-methoxy-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine is sourced from PubChem (CID 118101516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).