2-tert-butyl-5-methylpyrimidine

C72H112N16 — CID 160929079

IUPAC2-tert-butyl-5-methylpyrimidine
SMILESCc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1
InChIInChI=1S/8C9H14N2/c8*1-7-5-10-8(11-6-7)9(2,3)4/h8*5-6H,1-4H3
InChIKeySTAFUMYYWPMMJP-UHFFFAOYSA-N
MW1201.80 g/mol
LogP16.66
Rot. Bonds

About 2-tert-butyl-5-methylpyrimidine

2-tert-butyl-5-methylpyrimidine (PubChem CID 160929079) has the molecular formula C72H112N16 and a molecular weight of 1201.80 g/mol. Its IUPAC name is 2-tert-butyl-5-methylpyrimidine.

Molecular Properties

Compound Name2-tert-butyl-5-methylpyrimidine
PubChem CID160929079
Molecular FormulaC72H112N16
Molecular Weight1201.80 g/mol
Exact Mass1200.93
IUPAC Name2-tert-butyl-5-methylpyrimidine
SMILESCc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1
InChIInChI=1S/8C9H14N2/c8*1-7-5-10-8(11-6-7)9(2,3)4/h8*5-6H,1-4H3
InChIKeySTAFUMYYWPMMJP-UHFFFAOYSA-N
XLogP16.66
TPSA206.24 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.80
LogP ≤ 516.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methylpyrimidine?
The IUPAC name of 2-tert-butyl-5-methylpyrimidine (CID 160929079) is 2-tert-butyl-5-methylpyrimidine.
What is the SMILES notation for 2-tert-butyl-5-methylpyrimidine?
The canonical SMILES for 2-tert-butyl-5-methylpyrimidine is Cc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1.Cc1cnc(C(C)(C)C)nc1.
What is the InChIKey of 2-tert-butyl-5-methylpyrimidine?
The InChIKey is STAFUMYYWPMMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/8C9H14N2/c8*1-7-5-10-8(11-6-7)9(2,3)4/h8*5-6H,1-4H3.
What are the key properties of 2-tert-butyl-5-methylpyrimidine?
2-tert-butyl-5-methylpyrimidine has a molecular weight of 1201.80 g/mol, XLogP of 16.66, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methylpyrimidine is sourced from PubChem (CID 160929079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).