2-chloro-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine

C19H11Cl2F7N6O — CID 91429973

IUPAC2-chloro-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine
SMILESFC(F)C(F)(F)Oc1ccc(C/N=N/c2cc(Nc3cc(C(F)(F)F)cc(Cl)n3)nc(Cl)n2)cc1
InChIInChI=1S/C19H11Cl2F7N6O/c20-12-5-10(18(24,25)26)6-13(30-12)31-14-7-15(33-17(21)32-14)34-29-8-9-1-3-11(4-2-9)35-19(27,28)16(22)23/h1-7,16H,8H2,(H,30,31,32,33)/b34-29+
InChIKeyIGBUWYJDFRJIGC-RIHQVDFKSA-N
MW543.23 g/mol
LogP7.46
Rot. Bonds8

About 2-chloro-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine

2-chloro-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine (PubChem CID 91429973) has the molecular formula C19H11Cl2F7N6O and a molecular weight of 543.23 g/mol. Its IUPAC name is 2-chloro-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine
PubChem CID91429973
Molecular FormulaC19H11Cl2F7N6O
Molecular Weight543.23 g/mol
Exact Mass542.03
IUPAC Name2-chloro-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine
SMILESFC(F)C(F)(F)Oc1ccc(C/N=N/c2cc(Nc3cc(C(F)(F)F)cc(Cl)n3)nc(Cl)n2)cc1
InChIInChI=1S/C19H11Cl2F7N6O/c20-12-5-10(18(24,25)26)6-13(30-12)31-14-7-15(33-17(21)32-14)34-29-8-9-1-3-11(4-2-9)35-19(27,28)16(22)23/h1-7,16H,8H2,(H,30,31,32,33)/b34-29+
InChIKeyIGBUWYJDFRJIGC-RIHQVDFKSA-N
XLogP7.46
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.23
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-N-benzyl-4-N-[3-(4-chlorophenoxy)propyl]-6-methylpyrimidine-2,4-diamine;hydrochloride
CID 44531381
4-N-benzyl-6-(4-chlorophenoxy)pyrimidine-2,4-diamine
CID 44374029
3-Chloro-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-YL}methyl)pyridin-2-amine
CID 56739499
N4-((1-(6-chloropyridin-2-yl)piperidin-4-yl)methyl)-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 86721861
N-[3-(1,1,2,2-tetrafluoro-ethoxy)-phenyl]-4-(2-chloro-4-pyridyl)-2-pyrimidineamine
CID 19966945
N[3(1,1,2,2-tetrafluoro-ethoxy)-phenyl]-4-(2-chloro-5-pyridyl)-2-pyrimidineamine
CID 19966959
6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine
CID 25227406
6-chloro-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-N-[(E)-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine
CID 25259386
6-chloro-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine
CID 25259387
6-chloro-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-N-[(E)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine
CID 25259388
6-chloro-2-N-[(E)-[4-fluoro-3-(trifluoromethyl)phenyl]methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine
CID 25259389
6-chloro-2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine
CID 25259616

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine (CID 91429973) is 2-chloro-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine is FC(F)C(F)(F)Oc1ccc(C/N=N/c2cc(Nc3cc(C(F)(F)F)cc(Cl)n3)nc(Cl)n2)cc1.
What is the InChIKey of 2-chloro-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine?
The InChIKey is IGBUWYJDFRJIGC-RIHQVDFKSA-N. The full InChI is InChI=1S/C19H11Cl2F7N6O/c20-12-5-10(18(24,25)26)6-13(30-12)31-14-7-15(33-17(21)32-14)34-29-8-9-1-3-11(4-2-9)35-19(27,28)16(22)23/h1-7,16H,8H2,(H,30,31,32,33)/b34-29+.
What are the key properties of 2-chloro-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine?
2-chloro-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine has a molecular weight of 543.23 g/mol, XLogP of 7.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine is sourced from PubChem (CID 91429973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).