2-tert-butyl-4-chloro-6-(2,5-dichlorophenyl)pyrimidine

C14H13Cl3N2 — CID 80953036

IUPAC2-tert-butyl-4-chloro-6-(2,5-dichlorophenyl)pyrimidine
SMILESCC(C)(C)c1nc(Cl)cc(-c2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C14H13Cl3N2/c1-14(2,3)13-18-11(7-12(17)19-13)9-6-8(15)4-5-10(9)16/h4-7H,1-3H3
InChIKeyXLKNMMUTZRKIHV-UHFFFAOYSA-N
MW315.63 g/mol
LogP5.40
Rot. Bonds1

About 2-tert-butyl-4-chloro-6-(2,5-dichlorophenyl)pyrimidine

2-tert-butyl-4-chloro-6-(2,5-dichlorophenyl)pyrimidine (PubChem CID 80953036) has the molecular formula C14H13Cl3N2 and a molecular weight of 315.63 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-6-(2,5-dichlorophenyl)pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-6-(2,5-dichlorophenyl)pyrimidine
PubChem CID80953036
Molecular FormulaC14H13Cl3N2
Molecular Weight315.63 g/mol
Exact Mass314.01
IUPAC Name2-tert-butyl-4-chloro-6-(2,5-dichlorophenyl)pyrimidine
SMILESCC(C)(C)c1nc(Cl)cc(-c2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C14H13Cl3N2/c1-14(2,3)13-18-11(7-12(17)19-13)9-6-8(15)4-5-10(9)16/h4-7H,1-3H3
InChIKeyXLKNMMUTZRKIHV-UHFFFAOYSA-N
XLogP5.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.63
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-6-(2,5-dichlorophenyl)pyrimidine?
The IUPAC name of 2-tert-butyl-4-chloro-6-(2,5-dichlorophenyl)pyrimidine (CID 80953036) is 2-tert-butyl-4-chloro-6-(2,5-dichlorophenyl)pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-chloro-6-(2,5-dichlorophenyl)pyrimidine?
The canonical SMILES for 2-tert-butyl-4-chloro-6-(2,5-dichlorophenyl)pyrimidine is CC(C)(C)c1nc(Cl)cc(-c2cc(Cl)ccc2Cl)n1.
What is the InChIKey of 2-tert-butyl-4-chloro-6-(2,5-dichlorophenyl)pyrimidine?
The InChIKey is XLKNMMUTZRKIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl3N2/c1-14(2,3)13-18-11(7-12(17)19-13)9-6-8(15)4-5-10(9)16/h4-7H,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-6-(2,5-dichlorophenyl)pyrimidine?
2-tert-butyl-4-chloro-6-(2,5-dichlorophenyl)pyrimidine has a molecular weight of 315.63 g/mol, XLogP of 5.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-6-(2,5-dichlorophenyl)pyrimidine is sourced from PubChem (CID 80953036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).