3-chloro-N-hydrazinylidene-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenecarboximidamide

C13H12ClF3N8 — CID 126496782

IUPAC3-chloro-N-hydrazinylidene-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N=N\N)c1ccc(Nc2ncc(C(F)(F)F)c(NC)n2)c(Cl)c1
InChIInChI=1S/C13H12ClF3N8/c1-20-11-7(13(15,16)17)5-21-12(23-11)22-9-3-2-6(4-8(9)14)10(18)24-25-19/h2-5H,1H3,(H3,18,19,24)(H2,20,21,22,23)
InChIKeyZCLDYDYBJSOGBZ-UHFFFAOYSA-N
MW372.74 g/mol
LogP3.59
Rot. Bonds4

About 3-chloro-N-hydrazinylidene-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenecarboximidamide

3-chloro-N-hydrazinylidene-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenecarboximidamide (PubChem CID 126496782) has the molecular formula C13H12ClF3N8 and a molecular weight of 372.74 g/mol. Its IUPAC name is 3-chloro-N-hydrazinylidene-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N-hydrazinylidene-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenecarboximidamide
PubChem CID126496782
Molecular FormulaC13H12ClF3N8
Molecular Weight372.74 g/mol
Exact Mass372.08
IUPAC Name3-chloro-N-hydrazinylidene-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N=N\N)c1ccc(Nc2ncc(C(F)(F)F)c(NC)n2)c(Cl)c1
InChIInChI=1S/C13H12ClF3N8/c1-20-11-7(13(15,16)17)5-21-12(23-11)22-9-3-2-6(4-8(9)14)10(18)24-25-19/h2-5H,1H3,(H3,18,19,24)(H2,20,21,22,23)
InChIKeyZCLDYDYBJSOGBZ-UHFFFAOYSA-N
XLogP3.59
TPSA124.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.74
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N'-(methyldiazenyl)benzenecarboximidamide
CID 154034222
4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174917876
2-N-[3-amino-4-methoxy-2-(methyliminomethyl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174320128
2-N-[5-chloro-1-[1-(methylamino)cyclopropyl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 146292958
2-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-1-ol
CID 69281620
4-N-methyl-2-N-[1-methyl-5-(methylamino)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093300
4-N-methyl-2-N-[3-methyl-2-(methylamino)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 174321925
5-amino-6-chloro-1,3-dimethylbenzimidazol-2-one;5-chloro-1,3-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzimidazol-2-one;2-chloro-N-methyl-5-(trifluoromethyl)pyrimidin-4-amine
CID 162054133
2-N-(2-methoxy-5-methyl-4-pyridinyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118896267
4-N-methyl-2-N-(1-methyl-5-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093451
(E)-3-[3-amino-4-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 174321800
2-N-(6-fluoro-1H-indazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597518

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-hydrazinylidene-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenecarboximidamide?
The IUPAC name of 3-chloro-N-hydrazinylidene-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenecarboximidamide (CID 126496782) is 3-chloro-N-hydrazinylidene-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N-hydrazinylidene-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenecarboximidamide?
The canonical SMILES for 3-chloro-N-hydrazinylidene-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenecarboximidamide is [H]/N=C(\N=N\N)c1ccc(Nc2ncc(C(F)(F)F)c(NC)n2)c(Cl)c1.
What is the InChIKey of 3-chloro-N-hydrazinylidene-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenecarboximidamide?
The InChIKey is ZCLDYDYBJSOGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N8/c1-20-11-7(13(15,16)17)5-21-12(23-11)22-9-3-2-6(4-8(9)14)10(18)24-25-19/h2-5H,1H3,(H3,18,19,24)(H2,20,21,22,23).
What are the key properties of 3-chloro-N-hydrazinylidene-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenecarboximidamide?
3-chloro-N-hydrazinylidene-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenecarboximidamide has a molecular weight of 372.74 g/mol, XLogP of 3.59, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-hydrazinylidene-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenecarboximidamide is sourced from PubChem (CID 126496782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).