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

C18H13ClF3N3 — CID 57468769

IUPAC2-(2-chloro-4-pyridinyl)-4-methyl-6-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine
SMILESCc1cc(-c2ccc(C(F)(F)F)c(C)c2)nc(-c2ccnc(Cl)c2)n1
InChIInChI=1S/C18H13ClF3N3/c1-10-7-12(3-4-14(10)18(20,21)22)15-8-11(2)24-17(25-15)13-5-6-23-16(19)9-13/h3-9H,1-2H3
InChIKeyMLHBWXSHNHWOTI-UHFFFAOYSA-N
MW363.77 g/mol
LogP5.49
Rot. Bonds2

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

2-(2-chloro-4-pyridinyl)-4-methyl-6-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine (PubChem CID 57468769) has the molecular formula C18H13ClF3N3 and a molecular weight of 363.77 g/mol. Its IUPAC name is 2-(2-chloro-4-pyridinyl)-4-methyl-6-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-(2-chloro-4-pyridinyl)-4-methyl-6-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine
PubChem CID57468769
Molecular FormulaC18H13ClF3N3
Molecular Weight363.77 g/mol
Exact Mass363.08
IUPAC Name2-(2-chloro-4-pyridinyl)-4-methyl-6-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine
SMILESCc1cc(-c2ccc(C(F)(F)F)c(C)c2)nc(-c2ccnc(Cl)c2)n1
InChIInChI=1S/C18H13ClF3N3/c1-10-7-12(3-4-14(10)18(20,21)22)15-8-11(2)24-17(25-15)13-5-6-23-16(19)9-13/h3-9H,1-2H3
InChIKeyMLHBWXSHNHWOTI-UHFFFAOYSA-N
XLogP5.49
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.77
LogP ≤ 55.49
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-methyl-6-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine?
The IUPAC name of 2-(2-chloro-4-pyridinyl)-4-methyl-6-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine (CID 57468769) is 2-(2-chloro-4-pyridinyl)-4-methyl-6-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine.
What is the SMILES notation for 2-(2-chloro-4-pyridinyl)-4-methyl-6-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine?
The canonical SMILES for 2-(2-chloro-4-pyridinyl)-4-methyl-6-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine is Cc1cc(-c2ccc(C(F)(F)F)c(C)c2)nc(-c2ccnc(Cl)c2)n1.
What is the InChIKey of 2-(2-chloro-4-pyridinyl)-4-methyl-6-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine?
The InChIKey is MLHBWXSHNHWOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3/c1-10-7-12(3-4-14(10)18(20,21)22)15-8-11(2)24-17(25-15)13-5-6-23-16(19)9-13/h3-9H,1-2H3.
What are the key properties of 2-(2-chloro-4-pyridinyl)-4-methyl-6-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine?
2-(2-chloro-4-pyridinyl)-4-methyl-6-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine has a molecular weight of 363.77 g/mol, XLogP of 5.49, 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-methyl-6-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine is sourced from PubChem (CID 57468769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).