4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-1H-pyrimidin-6-one

C8H11F2N3O2 — CID 136849686

IUPAC4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NCC(F)(F)CO)cc(=O)[nH]1
InChIInChI=1S/C8H11F2N3O2/c1-5-12-6(2-7(15)13-5)11-3-8(9,10)4-14/h2,14H,3-4H2,1H3,(H2,11,12,13,15)
InChIKeyKNYBUWSXLSYPJJ-UHFFFAOYSA-N
MW219.19 g/mol
LogP0.12
Rot. Bonds4

About 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-1H-pyrimidin-6-one

4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136849686) has the molecular formula C8H11F2N3O2 and a molecular weight of 219.19 g/mol. Its IUPAC name is 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-1H-pyrimidin-6-one
PubChem CID136849686
Molecular FormulaC8H11F2N3O2
Molecular Weight219.19 g/mol
Exact Mass219.08
IUPAC Name4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NCC(F)(F)CO)cc(=O)[nH]1
InChIInChI=1S/C8H11F2N3O2/c1-5-12-6(2-7(15)13-5)11-3-8(9,10)4-14/h2,14H,3-4H2,1H3,(H2,11,12,13,15)
InChIKeyKNYBUWSXLSYPJJ-UHFFFAOYSA-N
XLogP0.12
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136737800
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
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136737807
2-methyl-4-(4,4,4-trifluorobutan-2-ylamino)-1H-pyrimidin-6-one
CID 136786687
2-ethyl-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790775
2-methyl-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790776
2-propan-2-yl-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790779
4-[(3,3-difluoro-2-hydroxypropyl)amino]-2-ethyl-1H-pyrimidin-6-one
CID 136790786
4-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136790787

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-1H-pyrimidin-6-one (CID 136849686) is 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-1H-pyrimidin-6-one is Cc1nc(NCC(F)(F)CO)cc(=O)[nH]1.
What is the InChIKey of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is KNYBUWSXLSYPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O2/c1-5-12-6(2-7(15)13-5)11-3-8(9,10)4-14/h2,14H,3-4H2,1H3,(H2,11,12,13,15).
What are the key properties of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-1H-pyrimidin-6-one?
4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 219.19 g/mol, XLogP of 0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136849686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).