2-tert-butyl-4-(difluoromethoxy)-1H-pyrimidin-6-one

C9H12F2N2O2 — CID 14801498

IUPAC2-tert-butyl-4-(difluoromethoxy)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(OC(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H12F2N2O2/c1-9(2,3)7-12-5(14)4-6(13-7)15-8(10)11/h4,8H,1-3H3,(H,12,13,14)
InChIKeyCVMRFCQLLVUFHJ-UHFFFAOYSA-N
MW218.20 g/mol
LogP1.67
Rot. Bonds2

About 2-tert-butyl-4-(difluoromethoxy)-1H-pyrimidin-6-one

2-tert-butyl-4-(difluoromethoxy)-1H-pyrimidin-6-one (PubChem CID 14801498) has the molecular formula C9H12F2N2O2 and a molecular weight of 218.20 g/mol. Its IUPAC name is 2-tert-butyl-4-(difluoromethoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-tert-butyl-4-(difluoromethoxy)-1H-pyrimidin-6-one
PubChem CID14801498
Molecular FormulaC9H12F2N2O2
Molecular Weight218.20 g/mol
Exact Mass218.09
IUPAC Name2-tert-butyl-4-(difluoromethoxy)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(OC(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H12F2N2O2/c1-9(2,3)7-12-5(14)4-6(13-7)15-8(10)11/h4,8H,1-3H3,(H,12,13,14)
InChIKeyCVMRFCQLLVUFHJ-UHFFFAOYSA-N
XLogP1.67
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(difluoromethoxy)-1H-pyrimidin-6-one?
The IUPAC name of 2-tert-butyl-4-(difluoromethoxy)-1H-pyrimidin-6-one (CID 14801498) is 2-tert-butyl-4-(difluoromethoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-tert-butyl-4-(difluoromethoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 2-tert-butyl-4-(difluoromethoxy)-1H-pyrimidin-6-one is CC(C)(C)c1nc(OC(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-tert-butyl-4-(difluoromethoxy)-1H-pyrimidin-6-one?
The InChIKey is CVMRFCQLLVUFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O2/c1-9(2,3)7-12-5(14)4-6(13-7)15-8(10)11/h4,8H,1-3H3,(H,12,13,14).
What are the key properties of 2-tert-butyl-4-(difluoromethoxy)-1H-pyrimidin-6-one?
2-tert-butyl-4-(difluoromethoxy)-1H-pyrimidin-6-one has a molecular weight of 218.20 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(difluoromethoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 14801498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).