5-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-[5-(difluoromethoxy)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine

C23H13ClF10N6O2 — CID 159200262

IUPAC5-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-[5-(difluoromethoxy)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine
SMILESCc1cc(-c2cnc(C(F)(F)F)nc2)c(OC(F)F)cn1.FC(F)Oc1cnc(Cl)cc1-c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C12H8F5N3O.C11H5ClF5N3O/c1-6-2-8(9(5-18-6)21-11(13)14)7-3-19-10(20-4-7)12(15,16)17;12-8-1-6(7(4-18-8)21-10(13)14)5-2-19-9(20-3-5)11(15,16)17/h2-5,11H,1H3;1-4,10H
InChIKeyKPEQLVOIEBVIPS-UHFFFAOYSA-N
MW630.83 g/mol
LogP7.28
Rot. Bonds6

About 5-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-[5-(difluoromethoxy)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine

5-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-[5-(difluoromethoxy)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine (PubChem CID 159200262) has the molecular formula C23H13ClF10N6O2 and a molecular weight of 630.83 g/mol. Its IUPAC name is 5-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-[5-(difluoromethoxy)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-[5-(difluoromethoxy)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine
PubChem CID159200262
Molecular FormulaC23H13ClF10N6O2
Molecular Weight630.83 g/mol
Exact Mass630.06
IUPAC Name5-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-[5-(difluoromethoxy)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine
SMILESCc1cc(-c2cnc(C(F)(F)F)nc2)c(OC(F)F)cn1.FC(F)Oc1cnc(Cl)cc1-c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C12H8F5N3O.C11H5ClF5N3O/c1-6-2-8(9(5-18-6)21-11(13)14)7-3-19-10(20-4-7)12(15,16)17;12-8-1-6(7(4-18-8)21-10(13)14)5-2-19-9(20-3-5)11(15,16)17/h2-5,11H,1H3;1-4,10H
InChIKeyKPEQLVOIEBVIPS-UHFFFAOYSA-N
XLogP7.28
TPSA95.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.83
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-[5-(difluoromethoxy)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-[5-(difluoromethoxy)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine (CID 159200262) is 5-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-[5-(difluoromethoxy)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-[5-(difluoromethoxy)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-[5-(difluoromethoxy)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine is Cc1cc(-c2cnc(C(F)(F)F)nc2)c(OC(F)F)cn1.FC(F)Oc1cnc(Cl)cc1-c1cnc(C(F)(F)F)nc1.
What is the InChIKey of 5-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-[5-(difluoromethoxy)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine?
The InChIKey is KPEQLVOIEBVIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F5N3O.C11H5ClF5N3O/c1-6-2-8(9(5-18-6)21-11(13)14)7-3-19-10(20-4-7)12(15,16)17;12-8-1-6(7(4-18-8)21-10(13)14)5-2-19-9(20-3-5)11(15,16)17/h2-5,11H,1H3;1-4,10H.
What are the key properties of 5-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-[5-(difluoromethoxy)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine?
5-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-[5-(difluoromethoxy)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 630.83 g/mol, XLogP of 7.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-5-(difluoromethoxy)-4-pyridinyl]-2-(trifluoromethyl)pyrimidine;5-[5-(difluoromethoxy)-2-methyl-4-pyridinyl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 159200262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).