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

C10H15F2N3O2 — CID 136790790

IUPAC4-[(3,3-difluoro-2-hydroxypropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCC(O)C(F)F)cc(=O)[nH]1
InChIInChI=1S/C10H15F2N3O2/c1-5(2)10-14-7(3-8(17)15-10)13-4-6(16)9(11)12/h3,5-6,9,16H,4H2,1-2H3,(H2,13,14,15,17)
InChIKeyNQHGJVIXYFJRIU-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.93
Rot. Bonds5

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

4-[(3,3-difluoro-2-hydroxypropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136790790) has the molecular formula C10H15F2N3O2 and a molecular weight of 247.25 g/mol. Its IUPAC name is 4-[(3,3-difluoro-2-hydroxypropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3,3-difluoro-2-hydroxypropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136790790
Molecular FormulaC10H15F2N3O2
Molecular Weight247.25 g/mol
Exact Mass247.11
IUPAC Name4-[(3,3-difluoro-2-hydroxypropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCC(O)C(F)F)cc(=O)[nH]1
InChIInChI=1S/C10H15F2N3O2/c1-5(2)10-14-7(3-8(17)15-10)13-4-6(16)9(11)12/h3,5-6,9,16H,4H2,1-2H3,(H2,13,14,15,17)
InChIKeyNQHGJVIXYFJRIU-UHFFFAOYSA-N
XLogP0.93
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.93
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
2-cyclopropyl-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737806
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136737807
2-cyclopropyl-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790773
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

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-difluoro-2-hydroxypropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3,3-difluoro-2-hydroxypropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one (CID 136790790) is 4-[(3,3-difluoro-2-hydroxypropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3,3-difluoro-2-hydroxypropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3,3-difluoro-2-hydroxypropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(NCC(O)C(F)F)cc(=O)[nH]1.
What is the InChIKey of 4-[(3,3-difluoro-2-hydroxypropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is NQHGJVIXYFJRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N3O2/c1-5(2)10-14-7(3-8(17)15-10)13-4-6(16)9(11)12/h3,5-6,9,16H,4H2,1-2H3,(H2,13,14,15,17).
What are the key properties of 4-[(3,3-difluoro-2-hydroxypropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
4-[(3,3-difluoro-2-hydroxypropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 247.25 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-difluoro-2-hydroxypropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136790790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).