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

C10H15F2N3O — CID 137009952

IUPAC4-[2,2-difluoroethyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(N(C)CC(F)F)cc(=O)[nH]1
InChIInChI=1S/C10H15F2N3O/c1-6(2)10-13-8(4-9(16)14-10)15(3)5-7(11)12/h4,6-7H,5H2,1-3H3,(H,13,14,16)
InChIKeyHBAHMDMEBLUKAP-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.59
Rot. Bonds4

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

4-[2,2-difluoroethyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 137009952) has the molecular formula C10H15F2N3O and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-[2,2-difluoroethyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2,2-difluoroethyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID137009952
Molecular FormulaC10H15F2N3O
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name4-[2,2-difluoroethyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(N(C)CC(F)F)cc(=O)[nH]1
InChIInChI=1S/C10H15F2N3O/c1-6(2)10-13-8(4-9(16)14-10)15(3)5-7(11)12/h4,6-7H,5H2,1-3H3,(H,13,14,16)
InChIKeyHBAHMDMEBLUKAP-UHFFFAOYSA-N
XLogP1.59
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-aminopropan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103466
4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-ethyl-1H-pyrimidin-6-one
CID 136728227
4-[2-aminoethyl(2,2-difluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136728229
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2-cyclopropyl-1H-pyrimidin-6-one
CID 136728234
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136728236
2-ethyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]-1H-pyrimidin-6-one
CID 136736696
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-ethyl-1H-pyrimidin-6-one
CID 136737795
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136737796
2-ethyl-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737802
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136737803
2-methyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786687
2-cyclopropyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786691

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoroethyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[2,2-difluoroethyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one (CID 137009952) is 4-[2,2-difluoroethyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2,2-difluoroethyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2,2-difluoroethyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(N(C)CC(F)F)cc(=O)[nH]1.
What is the InChIKey of 4-[2,2-difluoroethyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is HBAHMDMEBLUKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N3O/c1-6(2)10-13-8(4-9(16)14-10)15(3)5-7(11)12/h4,6-7H,5H2,1-3H3,(H,13,14,16).
What are the key properties of 4-[2,2-difluoroethyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
4-[2,2-difluoroethyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 231.25 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoroethyl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 137009952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).