1,6-ditert-butyl-4H-pyrimidine

C12H22N2 — CID 58300072

IUPAC1,6-ditert-butyl-4H-pyrimidine
SMILESCC(C)(C)C1=CCN=CN1C(C)(C)C
InChIInChI=1S/C12H22N2/c1-11(2,3)10-7-8-13-9-14(10)12(4,5)6/h7,9H,8H2,1-6H3
InChIKeyCZBMNCPONUWUFH-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.06
Rot. Bonds

About 1,6-ditert-butyl-4H-pyrimidine

1,6-ditert-butyl-4H-pyrimidine (PubChem CID 58300072) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 1,6-ditert-butyl-4H-pyrimidine.

Molecular Properties

Compound Name1,6-ditert-butyl-4H-pyrimidine
PubChem CID58300072
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name1,6-ditert-butyl-4H-pyrimidine
SMILESCC(C)(C)C1=CCN=CN1C(C)(C)C
InChIInChI=1S/C12H22N2/c1-11(2,3)10-7-8-13-9-14(10)12(4,5)6/h7,9H,8H2,1-6H3
InChIKeyCZBMNCPONUWUFH-UHFFFAOYSA-N
XLogP3.06
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,6-ditert-butyl-4H-pyrimidine?
The IUPAC name of 1,6-ditert-butyl-4H-pyrimidine (CID 58300072) is 1,6-ditert-butyl-4H-pyrimidine.
What is the SMILES notation for 1,6-ditert-butyl-4H-pyrimidine?
The canonical SMILES for 1,6-ditert-butyl-4H-pyrimidine is CC(C)(C)C1=CCN=CN1C(C)(C)C.
What is the InChIKey of 1,6-ditert-butyl-4H-pyrimidine?
The InChIKey is CZBMNCPONUWUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-11(2,3)10-7-8-13-9-14(10)12(4,5)6/h7,9H,8H2,1-6H3.
What are the key properties of 1,6-ditert-butyl-4H-pyrimidine?
1,6-ditert-butyl-4H-pyrimidine has a molecular weight of 194.32 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-ditert-butyl-4H-pyrimidine is sourced from PubChem (CID 58300072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).