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

C14H14ClF3N8 — CID 154034222

IUPAC3-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N'-(methyldiazenyl)benzenecarboximidamide
SMILESC/N=N/N=C(N)c1ccc(Nc2ncc(C(F)(F)F)c(NC)n2)c(Cl)c1
InChIInChI=1S/C14H14ClF3N8/c1-20-12-8(14(16,17)18)6-22-13(24-12)23-10-4-3-7(5-9(10)15)11(19)25-26-21-2/h3-6H,1-2H3,(H2,19,21,25)(H2,20,22,23,24)
InChIKeyZUUCCRBPKSPIEP-UHFFFAOYSA-N
MW386.77 g/mol
LogP3.64
Rot. Bonds5

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

3-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N'-(methyldiazenyl)benzenecarboximidamide (PubChem CID 154034222) has the molecular formula C14H14ClF3N8 and a molecular weight of 386.77 g/mol. Its IUPAC name is 3-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N'-(methyldiazenyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N'-(methyldiazenyl)benzenecarboximidamide
PubChem CID154034222
Molecular FormulaC14H14ClF3N8
Molecular Weight386.77 g/mol
Exact Mass386.10
IUPAC Name3-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N'-(methyldiazenyl)benzenecarboximidamide
SMILESC/N=N/N=C(N)c1ccc(Nc2ncc(C(F)(F)F)c(NC)n2)c(Cl)c1
InChIInChI=1S/C14H14ClF3N8/c1-20-12-8(14(16,17)18)6-22-13(24-12)23-10-4-3-7(5-9(10)15)11(19)25-26-21-2/h3-6H,1-2H3,(H2,19,21,25)(H2,20,22,23,24)
InChIKeyZUUCCRBPKSPIEP-UHFFFAOYSA-N
XLogP3.64
TPSA112.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.77
LogP ≤ 53.64
H-Bond Donors ≤ 53
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-hydrazinylidene-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenecarboximidamide
CID 126496782
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
2-N-(6-fluoro-1H-indazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171597518
[3-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 71585069

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N'-(methyldiazenyl)benzenecarboximidamide?
The IUPAC name of 3-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N'-(methyldiazenyl)benzenecarboximidamide (CID 154034222) is 3-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N'-(methyldiazenyl)benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N'-(methyldiazenyl)benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N'-(methyldiazenyl)benzenecarboximidamide is C/N=N/N=C(N)c1ccc(Nc2ncc(C(F)(F)F)c(NC)n2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N'-(methyldiazenyl)benzenecarboximidamide?
The InChIKey is ZUUCCRBPKSPIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N8/c1-20-12-8(14(16,17)18)6-22-13(24-12)23-10-4-3-7(5-9(10)15)11(19)25-26-21-2/h3-6H,1-2H3,(H2,19,21,25)(H2,20,22,23,24).
What are the key properties of 3-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N'-(methyldiazenyl)benzenecarboximidamide?
3-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N'-(methyldiazenyl)benzenecarboximidamide has a molecular weight of 386.77 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N'-(methyldiazenyl)benzenecarboximidamide is sourced from PubChem (CID 154034222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).