4-chloro-5-(difluoromethyl)-2-methylpyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid

C25H22BClF10N6O2 — CID 159944265

IUPAC4-chloro-5-(difluoromethyl)-2-methylpyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid
SMILESC.Cc1cc(-c2cnc(C(F)(F)F)nc2)c(C(F)F)cn1.Cc1cc(Cl)c(C(F)F)cn1.OB(O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C12H8F5N3.C7H6ClF2N.C5H4BF3N2O2.CH4/c1-6-2-8(9(5-18-6)10(13)14)7-3-19-11(20-4-7)12(15,16)17;1-4-2-6(8)5(3-11-4)7(9)10;7-5(8,9)4-10-1-3(2-11-4)6(12)13;/h2-5,10H,1H3;2-3,7H,1H3;1-2,12-13H;1H4
InChIKeyOBHCHHJUOGFWQG-UHFFFAOYSA-N
MW674.74 g/mol
LogP6.60
Rot. Bonds4

About 4-chloro-5-(difluoromethyl)-2-methylpyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid

4-chloro-5-(difluoromethyl)-2-methylpyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid (PubChem CID 159944265) has the molecular formula C25H22BClF10N6O2 and a molecular weight of 674.74 g/mol. Its IUPAC name is 4-chloro-5-(difluoromethyl)-2-methylpyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name4-chloro-5-(difluoromethyl)-2-methylpyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid
PubChem CID159944265
Molecular FormulaC25H22BClF10N6O2
Molecular Weight674.74 g/mol
Exact Mass674.14
IUPAC Name4-chloro-5-(difluoromethyl)-2-methylpyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid
SMILESC.Cc1cc(-c2cnc(C(F)(F)F)nc2)c(C(F)F)cn1.Cc1cc(Cl)c(C(F)F)cn1.OB(O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C12H8F5N3.C7H6ClF2N.C5H4BF3N2O2.CH4/c1-6-2-8(9(5-18-6)10(13)14)7-3-19-11(20-4-7)12(15,16)17;1-4-2-6(8)5(3-11-4)7(9)10;7-5(8,9)4-10-1-3(2-11-4)6(12)13;/h2-5,10H,1H3;2-3,7H,1H3;1-2,12-13H;1H4
InChIKeyOBHCHHJUOGFWQG-UHFFFAOYSA-N
XLogP6.60
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.74
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-2-(pyridin-2-yl)pyrimidine
CID 1483821
5-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(4-pyridinyl)pyrimidine
CID 1483822
5-chloro-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-6-methyl-2-pyridin-2-ylpyrimidin-4-amine
CID 2796249
4-(2-Chloro-4-fluorophenyl)-2-methyl-5-(2-pyridin-3-yl-4-pyridinyl)pyrimidine
CID 118726575
[6-(5-Chloro-pyridin-2-yl)-5,6,7,8-tetrahydro-pyrido[4,3-d]pyrimidin-4-yl]-[(R)-1-(6-trifluoromethyl-pyridin-3-yl)-ethyl]-amine
CID 25033576
N-[6-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-propan-2-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 58972746
N-[6-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-piperidin-1-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 58972782
4-N-[2-(4-chlorophenyl)pyridin-4-yl]-6-[6-(trifluoromethyl)pyridin-2-yl]-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
CID 117799131
5-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-2-(pyridin-3-yl)pyrimidine
CID 1483825
5-Chloro-4-methyl-6-piperidin-1-yl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine
CID 2745954
4-Chloro-2-(pyridin-2-yl)-6-(pyridin-3-yl)pyrimidine
CID 28309111
4-[4-Trifluoromethyl-6-(6-trifluoromethyl-pyridin-3-yl)-pyrimidin-2-yl]-[2,3']bipyridinyl-6'-ylamine
CID 86624638

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(difluoromethyl)-2-methylpyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid?
The IUPAC name of 4-chloro-5-(difluoromethyl)-2-methylpyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid (CID 159944265) is 4-chloro-5-(difluoromethyl)-2-methylpyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid.
What is the SMILES notation for 4-chloro-5-(difluoromethyl)-2-methylpyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid?
The canonical SMILES for 4-chloro-5-(difluoromethyl)-2-methylpyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid is C.Cc1cc(-c2cnc(C(F)(F)F)nc2)c(C(F)F)cn1.Cc1cc(Cl)c(C(F)F)cn1.OB(O)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of 4-chloro-5-(difluoromethyl)-2-methylpyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid?
The InChIKey is OBHCHHJUOGFWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F5N3.C7H6ClF2N.C5H4BF3N2O2.CH4/c1-6-2-8(9(5-18-6)10(13)14)7-3-19-11(20-4-7)12(15,16)17;1-4-2-6(8)5(3-11-4)7(9)10;7-5(8,9)4-10-1-3(2-11-4)6(12)13;/h2-5,10H,1H3;2-3,7H,1H3;1-2,12-13H;1H4.
What are the key properties of 4-chloro-5-(difluoromethyl)-2-methylpyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid?
4-chloro-5-(difluoromethyl)-2-methylpyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid has a molecular weight of 674.74 g/mol, XLogP of 6.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(difluoromethyl)-2-methylpyridine;5-[5-(difluoromethyl)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 159944265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).