2-tert-butyl-4-chloro-6-(3-fluoro-5-methylphenyl)-5-methylpyrimidine

C16H18ClFN2 — CID 80975399

IUPAC2-tert-butyl-4-chloro-6-(3-fluoro-5-methylphenyl)-5-methylpyrimidine
SMILESCc1cc(F)cc(-c2nc(C(C)(C)C)nc(Cl)c2C)c1
InChIInChI=1S/C16H18ClFN2/c1-9-6-11(8-12(18)7-9)13-10(2)14(17)20-15(19-13)16(3,4)5/h6-8H,1-5H3
InChIKeyNMBKIAJTVUXKEO-UHFFFAOYSA-N
MW292.79 g/mol
LogP4.85
Rot. Bonds1

About 2-tert-butyl-4-chloro-6-(3-fluoro-5-methylphenyl)-5-methylpyrimidine

2-tert-butyl-4-chloro-6-(3-fluoro-5-methylphenyl)-5-methylpyrimidine (PubChem CID 80975399) has the molecular formula C16H18ClFN2 and a molecular weight of 292.79 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-6-(3-fluoro-5-methylphenyl)-5-methylpyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-6-(3-fluoro-5-methylphenyl)-5-methylpyrimidine
PubChem CID80975399
Molecular FormulaC16H18ClFN2
Molecular Weight292.79 g/mol
Exact Mass292.11
IUPAC Name2-tert-butyl-4-chloro-6-(3-fluoro-5-methylphenyl)-5-methylpyrimidine
SMILESCc1cc(F)cc(-c2nc(C(C)(C)C)nc(Cl)c2C)c1
InChIInChI=1S/C16H18ClFN2/c1-9-6-11(8-12(18)7-9)13-10(2)14(17)20-15(19-13)16(3,4)5/h6-8H,1-5H3
InChIKeyNMBKIAJTVUXKEO-UHFFFAOYSA-N
XLogP4.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 54.85
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-(3-fluoro-5-methylphenyl)-5-methylpyrimidine?
The IUPAC name of 2-tert-butyl-4-chloro-6-(3-fluoro-5-methylphenyl)-5-methylpyrimidine (CID 80975399) is 2-tert-butyl-4-chloro-6-(3-fluoro-5-methylphenyl)-5-methylpyrimidine.
What is the SMILES notation for 2-tert-butyl-4-chloro-6-(3-fluoro-5-methylphenyl)-5-methylpyrimidine?
The canonical SMILES for 2-tert-butyl-4-chloro-6-(3-fluoro-5-methylphenyl)-5-methylpyrimidine is Cc1cc(F)cc(-c2nc(C(C)(C)C)nc(Cl)c2C)c1.
What is the InChIKey of 2-tert-butyl-4-chloro-6-(3-fluoro-5-methylphenyl)-5-methylpyrimidine?
The InChIKey is NMBKIAJTVUXKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2/c1-9-6-11(8-12(18)7-9)13-10(2)14(17)20-15(19-13)16(3,4)5/h6-8H,1-5H3.
What are the key properties of 2-tert-butyl-4-chloro-6-(3-fluoro-5-methylphenyl)-5-methylpyrimidine?
2-tert-butyl-4-chloro-6-(3-fluoro-5-methylphenyl)-5-methylpyrimidine has a molecular weight of 292.79 g/mol, XLogP of 4.85, 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-(3-fluoro-5-methylphenyl)-5-methylpyrimidine is sourced from PubChem (CID 80975399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).