2-(2-chloro-4-pyridinyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidine

C18H10ClF6N3 — CID 57468767

IUPAC2-(2-chloro-4-pyridinyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidine
SMILESCc1cc(-c2cc(C(F)(F)F)nc(-c3ccnc(Cl)c3)n2)ccc1C(F)(F)F
InChIInChI=1S/C18H10ClF6N3/c1-9-6-10(2-3-12(9)17(20,21)22)13-8-14(18(23,24)25)28-16(27-13)11-4-5-26-15(19)7-11/h2-8H,1H3
InChIKeyXSODZGCVFUCCPM-UHFFFAOYSA-N
MW417.74 g/mol
LogP6.21
Rot. Bonds2

About 2-(2-chloro-4-pyridinyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidine

2-(2-chloro-4-pyridinyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidine (PubChem CID 57468767) has the molecular formula C18H10ClF6N3 and a molecular weight of 417.74 g/mol. Its IUPAC name is 2-(2-chloro-4-pyridinyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-(2-chloro-4-pyridinyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidine
PubChem CID57468767
Molecular FormulaC18H10ClF6N3
Molecular Weight417.74 g/mol
Exact Mass417.05
IUPAC Name2-(2-chloro-4-pyridinyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidine
SMILESCc1cc(-c2cc(C(F)(F)F)nc(-c3ccnc(Cl)c3)n2)ccc1C(F)(F)F
InChIInChI=1S/C18H10ClF6N3/c1-9-6-10(2-3-12(9)17(20,21)22)13-8-14(18(23,24)25)28-16(27-13)11-4-5-26-15(19)7-11/h2-8H,1H3
InChIKeyXSODZGCVFUCCPM-UHFFFAOYSA-N
XLogP6.21
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.74
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(2-chloro-4-pyridinyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-(2-chloro-4-pyridinyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidine (CID 57468767) is 2-(2-chloro-4-pyridinyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-(2-chloro-4-pyridinyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-(2-chloro-4-pyridinyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidine is Cc1cc(-c2cc(C(F)(F)F)nc(-c3ccnc(Cl)c3)n2)ccc1C(F)(F)F.
What is the InChIKey of 2-(2-chloro-4-pyridinyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidine?
The InChIKey is XSODZGCVFUCCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF6N3/c1-9-6-10(2-3-12(9)17(20,21)22)13-8-14(18(23,24)25)28-16(27-13)11-4-5-26-15(19)7-11/h2-8H,1H3.
What are the key properties of 2-(2-chloro-4-pyridinyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidine?
2-(2-chloro-4-pyridinyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidine has a molecular weight of 417.74 g/mol, XLogP of 6.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-pyridinyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 57468767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).