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

C9H12F2N2O — CID 135685695

IUPAC2-tert-butyl-4-(difluoromethyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(C(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H12F2N2O/c1-9(2,3)8-12-5(7(10)11)4-6(14)13-8/h4,7H,1-3H3,(H,12,13,14)
InChIKeyYBMQKLKKRQSZES-UHFFFAOYSA-N
MW202.20 g/mol
LogP2.01
Rot. Bonds1

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

2-tert-butyl-4-(difluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135685695) has the molecular formula C9H12F2N2O and a molecular weight of 202.20 g/mol. Its IUPAC name is 2-tert-butyl-4-(difluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-tert-butyl-4-(difluoromethyl)-1H-pyrimidin-6-one
PubChem CID135685695
Molecular FormulaC9H12F2N2O
Molecular Weight202.20 g/mol
Exact Mass202.09
IUPAC Name2-tert-butyl-4-(difluoromethyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(C(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H12F2N2O/c1-9(2,3)8-12-5(7(10)11)4-6(14)13-8/h4,7H,1-3H3,(H,12,13,14)
InChIKeyYBMQKLKKRQSZES-UHFFFAOYSA-N
XLogP2.01
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.20
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(difluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-tert-butyl-4-(difluoromethyl)-1H-pyrimidin-6-one (CID 135685695) is 2-tert-butyl-4-(difluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-tert-butyl-4-(difluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-tert-butyl-4-(difluoromethyl)-1H-pyrimidin-6-one is CC(C)(C)c1nc(C(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-tert-butyl-4-(difluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is YBMQKLKKRQSZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O/c1-9(2,3)8-12-5(7(10)11)4-6(14)13-8/h4,7H,1-3H3,(H,12,13,14).
What are the key properties of 2-tert-butyl-4-(difluoromethyl)-1H-pyrimidin-6-one?
2-tert-butyl-4-(difluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 202.20 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(difluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135685695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).