2-[(2-methoxyphenyl)methyl]-1-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]guanidine

C21H19F3N4O2 — CID 67533646

IUPAC2-[(2-methoxyphenyl)methyl]-1-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]guanidine
SMILESCOc1ccccc1C/N=C(\N)Nc1cccc(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C21H19F3N4O2/c1-29-18-7-3-2-5-15(18)13-26-20(25)28-19-8-4-6-17(27-19)14-9-11-16(12-10-14)30-21(22,23)24/h2-12H,13H2,1H3,(H3,25,26,27,28)
InChIKeyVSBULWZBPPCOEW-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.58
Rot. Bonds6

About 2-[(2-methoxyphenyl)methyl]-1-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]guanidine

2-[(2-methoxyphenyl)methyl]-1-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]guanidine (PubChem CID 67533646) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methyl]-1-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]guanidine.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methyl]-1-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]guanidine
PubChem CID67533646
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name2-[(2-methoxyphenyl)methyl]-1-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]guanidine
SMILESCOc1ccccc1C/N=C(\N)Nc1cccc(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C21H19F3N4O2/c1-29-18-7-3-2-5-15(18)13-26-20(25)28-19-8-4-6-17(27-19)14-9-11-16(12-10-14)30-21(22,23)24/h2-12H,13H2,1H3,(H3,25,26,27,28)
InChIKeyVSBULWZBPPCOEW-UHFFFAOYSA-N
XLogP4.58
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-(4-Methoxyphenyl)pyrimidine-2,4-diamine
CID 2808121
6-(2-(3'-Methoxybiphenyl-3-YL)ethyl)pyridin-2-amine
CID 11659487
4-[4-(2-Methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]morpholine
CID 2989573
3-{2-Methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-benzonitrile
CID 11660493
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-amine
CID 53325847
4-(4-Methoxyphenyl)-6-phenylpyrimidin-2-amine
CID 12293992
5-(Aminomethyl)-6-(2-methoxyphenyl)-2-phenylpyrimidin-4-amine
CID 10236557
6-(4-Methoxyphenyl)-N~4~-Octylpyrimidine-2,4-Diamine
CID 75815438
N-(3-methoxyphenyl)-4-methylquinolin-2-amine
CID 910456
2-(4-Methoxy-benzylamino)-4,6-dimethyl-nicotinonitrile
CID 975783
2-[(3-Fluorophenyl)amino]-7-methoxyquinoline-3-carbonitrile
CID 4340721
N-(4-fluorophenyl)-6-(2-methoxyphenyl)pyrimidin-4-amine
CID 3234968

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methyl]-1-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]guanidine?
The IUPAC name of 2-[(2-methoxyphenyl)methyl]-1-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]guanidine (CID 67533646) is 2-[(2-methoxyphenyl)methyl]-1-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]guanidine.
What is the SMILES notation for 2-[(2-methoxyphenyl)methyl]-1-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]guanidine?
The canonical SMILES for 2-[(2-methoxyphenyl)methyl]-1-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]guanidine is COc1ccccc1C/N=C(\N)Nc1cccc(-c2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 2-[(2-methoxyphenyl)methyl]-1-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]guanidine?
The InChIKey is VSBULWZBPPCOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-29-18-7-3-2-5-15(18)13-26-20(25)28-19-8-4-6-17(27-19)14-9-11-16(12-10-14)30-21(22,23)24/h2-12H,13H2,1H3,(H3,25,26,27,28).
What are the key properties of 2-[(2-methoxyphenyl)methyl]-1-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]guanidine?
2-[(2-methoxyphenyl)methyl]-1-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]guanidine has a molecular weight of 416.40 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methyl]-1-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]guanidine is sourced from PubChem (CID 67533646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).