4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one

C11H17F2N3O2 — CID 136737796

IUPAC4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(N(CCO)CC(F)F)cc(=O)[nH]1
InChIInChI=1S/C11H17F2N3O2/c1-7(2)11-14-9(5-10(18)15-11)16(3-4-17)6-8(12)13/h5,7-8,17H,3-4,6H2,1-2H3,(H,14,15,18)
InChIKeyCKHYOYMPAHNVBE-UHFFFAOYSA-N
MW261.27 g/mol
LogP0.96
Rot. Bonds6

About 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one

4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136737796) has the molecular formula C11H17F2N3O2 and a molecular weight of 261.27 g/mol. Its IUPAC name is 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136737796
Molecular FormulaC11H17F2N3O2
Molecular Weight261.27 g/mol
Exact Mass261.13
IUPAC Name4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(N(CCO)CC(F)F)cc(=O)[nH]1
InChIInChI=1S/C11H17F2N3O2/c1-7(2)11-14-9(5-10(18)15-11)16(3-4-17)6-8(12)13/h5,7-8,17H,3-4,6H2,1-2H3,(H,14,15,18)
InChIKeyCKHYOYMPAHNVBE-UHFFFAOYSA-N
XLogP0.96
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[ethyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
CID 137015758
4-[cyclohexyl(2-hydroxyethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136979615
4-[methyl(3,3,3-trifluoropropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136990017
2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-prop-2-ynylamino]acetic acid
CID 136959248
4-[cyclopropylmethyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 137009222
4-[2-aminoethyl(benzyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136972760
2-methyl-3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide
CID 137016019
3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanethioamide
CID 137016014
4-[3-aminopropyl(propan-2-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136972556
4-[azetidin-3-yl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136978540
4-[cyclopentylmethyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 137009650
4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136781024

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one (CID 136737796) is 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(N(CCO)CC(F)F)cc(=O)[nH]1.
What is the InChIKey of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is CKHYOYMPAHNVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O2/c1-7(2)11-14-9(5-10(18)15-11)16(3-4-17)6-8(12)13/h5,7-8,17H,3-4,6H2,1-2H3,(H,14,15,18).
What are the key properties of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 261.27 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136737796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).