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

C18H10Cl2F6N6O — CID 91084816

IUPAC2-chloro-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine
SMILESFC(F)(F)Oc1ccc(C/N=N/c2cc(Nc3cc(C(F)(F)F)cc(Cl)n3)nc(Cl)n2)cc1
InChIInChI=1S/C18H10Cl2F6N6O/c19-12-5-10(17(21,22)23)6-13(28-12)29-14-7-15(31-16(20)30-14)32-27-8-9-1-3-11(4-2-9)33-18(24,25)26/h1-7H,8H2,(H,28,29,30,31)/b32-27+
InChIKeyDELYVIKVUNYLDO-QVAGMWBUSA-N
MW511.21 g/mol
LogP7.12
Rot. Bonds6

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

2-chloro-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine (PubChem CID 91084816) has the molecular formula C18H10Cl2F6N6O and a molecular weight of 511.21 g/mol. Its IUPAC name is 2-chloro-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine
PubChem CID91084816
Molecular FormulaC18H10Cl2F6N6O
Molecular Weight511.21 g/mol
Exact Mass510.02
IUPAC Name2-chloro-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine
SMILESFC(F)(F)Oc1ccc(C/N=N/c2cc(Nc3cc(C(F)(F)F)cc(Cl)n3)nc(Cl)n2)cc1
InChIInChI=1S/C18H10Cl2F6N6O/c19-12-5-10(17(21,22)23)6-13(28-12)29-14-7-15(31-16(20)30-14)32-27-8-9-1-3-11(4-2-9)33-18(24,25)26/h1-7H,8H2,(H,28,29,30,31)/b32-27+
InChIKeyDELYVIKVUNYLDO-QVAGMWBUSA-N
XLogP7.12
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.21
LogP ≤ 57.12
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'}

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Related Compounds

[4-(4-Chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl][(4-methoxyphenyl)methyl]amine
CID 15987726
4-(2-Chloro-5-methoxyanilino)-2-(2,6-dichloro-4-pyridinyl)-6-trifluoromethyl-pyrimidine
CID 22732388
4-N-benzyl-6-(4-chlorophenoxy)pyrimidine-2,4-diamine
CID 44374029
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
2-N-[(6-chloropyridin-3-yl)methyl]-6-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4,6-triamine
CID 25259165
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-2-N-[(E)-(4-chlorophenyl)methylideneamino]-4-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrimidine-2,4-diamine
CID 25259616
6-chloro-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyrimidine-2,4-diamine
CID 25259845
4-(2-Chloropyridin-4-yl)oxy-5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrimidine
CID 53949153
(6-Chloro-2-methoxy-pyrimidin-4-yl)-[2-(3-fluoro-4-methoxyphenyl)-ethyl]amine
CID 57636065

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine (CID 91084816) is 2-chloro-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine is FC(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-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine?
The InChIKey is DELYVIKVUNYLDO-QVAGMWBUSA-N. The full InChI is InChI=1S/C18H10Cl2F6N6O/c19-12-5-10(17(21,22)23)6-13(28-12)29-14-7-15(31-16(20)30-14)32-27-8-9-1-3-11(4-2-9)33-18(24,25)26/h1-7H,8H2,(H,28,29,30,31)/b32-27+.
What are the key properties of 2-chloro-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine?
2-chloro-N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine has a molecular weight of 511.21 g/mol, XLogP of 7.12, 6 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-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine is sourced from PubChem (CID 91084816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).