5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;5-(2,6-dimethyl-4-pyridinyl)-2-(trifluoromethyl)pyrimidine

C22H14Cl2F6N6 — CID 159076988

IUPAC5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;5-(2,6-dimethyl-4-pyridinyl)-2-(trifluoromethyl)pyrimidine
SMILESCc1cc(-c2cnc(C(F)(F)F)nc2)cc(C)n1.FC(F)(F)c1ncc(-c2cc(Cl)nc(Cl)c2)cn1
InChIInChI=1S/C12H10F3N3.C10H4Cl2F3N3/c1-7-3-9(4-8(2)18-7)10-5-16-11(17-6-10)12(13,14)15;11-7-1-5(2-8(12)18-7)6-3-16-9(17-4-6)10(13,14)15/h3-6H,1-2H3;1-4H
InChIKeyKAJJPCKWWVOUES-UHFFFAOYSA-N
MW547.29 g/mol
LogP7.04
Rot. Bonds2

About 5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;5-(2,6-dimethyl-4-pyridinyl)-2-(trifluoromethyl)pyrimidine

5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;5-(2,6-dimethyl-4-pyridinyl)-2-(trifluoromethyl)pyrimidine (PubChem CID 159076988) has the molecular formula C22H14Cl2F6N6 and a molecular weight of 547.29 g/mol. Its IUPAC name is 5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;5-(2,6-dimethyl-4-pyridinyl)-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;5-(2,6-dimethyl-4-pyridinyl)-2-(trifluoromethyl)pyrimidine
PubChem CID159076988
Molecular FormulaC22H14Cl2F6N6
Molecular Weight547.29 g/mol
Exact Mass546.06
IUPAC Name5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;5-(2,6-dimethyl-4-pyridinyl)-2-(trifluoromethyl)pyrimidine
SMILESCc1cc(-c2cnc(C(F)(F)F)nc2)cc(C)n1.FC(F)(F)c1ncc(-c2cc(Cl)nc(Cl)c2)cn1
InChIInChI=1S/C12H10F3N3.C10H4Cl2F3N3/c1-7-3-9(4-8(2)18-7)10-5-16-11(17-6-10)12(13,14)15;11-7-1-5(2-8(12)18-7)6-3-16-9(17-4-6)10(13,14)15/h3-6H,1-2H3;1-4H
InChIKeyKAJJPCKWWVOUES-UHFFFAOYSA-N
XLogP7.04
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.29
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[5-Chloro-6-Methyl-2-(Pyridin-2-Yl)pyrimidin-4-Yl]-N'-[5-(Trifluoromethyl)pyridin-2-Yl]ethane-1,2-Diamine
CID 2725966
4-N-[(4-chlorophenyl)methyl]-6-pyridin-2-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
CID 118716413
5-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-2-(pyridin-2-yl)pyrimidine
CID 1483821
N-[5-Chloro-6-Methyl-2-(2-Pyridinyl)-4-Pyrimidinyl]-N'-[4-(Trifluoromethyl)-2-Pyridinyl]-1,2-Ethanediamine
CID 2725964
(S)-6-chloro-2-(pyridin-2-yl)-5-(2,4,6-trifluorophenyl)-N-(1,1,1-trifluoropropan-2-yl)pyrimidin-4-amine
CID 11293409
6-Chloro-2-(pyridin-2-yl)-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)-pyrimidin-4-amine
CID 11362109
4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(6-chloropyrimidin-4-yl)cyclohexane-1,4-diamine
CID 86766525
4-Chloro-6-methyl-2-(pyridin-4-yl)pyrimidine
CID 12764705
5-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-pyridinyl)pyrimidine
CID 1483822
N1-[5-chloro-6-methyl-2-(4-pyridyl)pyrimidin-4-yl]-N2-[3-(trifluoromethyl)-2-pyridyl]ethane-1,2-diamine
CID 2725961
N1-[5-chloro-6-methyl-2-(4-pyridyl)pyrimidin-4-yl]-N2-[5-(trifluoromethyl)-2-pyridyl]ethane-1,2-diamine
CID 2725968
7-[4-(2-Pyrimidinyl)piperazino]-2,4-bis(trifluoromethyl)[1,8]naphthyridine
CID 2766446

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;5-(2,6-dimethyl-4-pyridinyl)-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;5-(2,6-dimethyl-4-pyridinyl)-2-(trifluoromethyl)pyrimidine (CID 159076988) is 5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;5-(2,6-dimethyl-4-pyridinyl)-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;5-(2,6-dimethyl-4-pyridinyl)-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;5-(2,6-dimethyl-4-pyridinyl)-2-(trifluoromethyl)pyrimidine is Cc1cc(-c2cnc(C(F)(F)F)nc2)cc(C)n1.FC(F)(F)c1ncc(-c2cc(Cl)nc(Cl)c2)cn1.
What is the InChIKey of 5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;5-(2,6-dimethyl-4-pyridinyl)-2-(trifluoromethyl)pyrimidine?
The InChIKey is KAJJPCKWWVOUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3.C10H4Cl2F3N3/c1-7-3-9(4-8(2)18-7)10-5-16-11(17-6-10)12(13,14)15;11-7-1-5(2-8(12)18-7)6-3-16-9(17-4-6)10(13,14)15/h3-6H,1-2H3;1-4H.
What are the key properties of 5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;5-(2,6-dimethyl-4-pyridinyl)-2-(trifluoromethyl)pyrimidine?
5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;5-(2,6-dimethyl-4-pyridinyl)-2-(trifluoromethyl)pyrimidine has a molecular weight of 547.29 g/mol, XLogP of 7.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dichloro-4-pyridinyl)-2-(trifluoromethyl)pyrimidine;5-(2,6-dimethyl-4-pyridinyl)-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 159076988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).