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

C9H13F2N3O2 — CID 136849684

IUPAC4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(NCC(F)(F)CO)cc(=O)[nH]1
InChIInChI=1S/C9H13F2N3O2/c1-2-6-13-7(3-8(16)14-6)12-4-9(10,11)5-15/h3,15H,2,4-5H2,1H3,(H2,12,13,14,16)
InChIKeyKOKJQNHUVFKLMB-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.37
Rot. Bonds5

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

4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethyl-1H-pyrimidin-6-one (PubChem CID 136849684) has the molecular formula C9H13F2N3O2 and a molecular weight of 233.22 g/mol. Its IUPAC name is 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethyl-1H-pyrimidin-6-one
PubChem CID136849684
Molecular FormulaC9H13F2N3O2
Molecular Weight233.22 g/mol
Exact Mass233.10
IUPAC Name4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(NCC(F)(F)CO)cc(=O)[nH]1
InChIInChI=1S/C9H13F2N3O2/c1-2-6-13-7(3-8(16)14-6)12-4-9(10,11)5-15/h3,15H,2,4-5H2,1H3,(H2,12,13,14,16)
InChIKeyKOKJQNHUVFKLMB-UHFFFAOYSA-N
XLogP0.37
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.37
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-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
4-[(3,3-difluoro-2-hydroxypropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136790790

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethyl-1H-pyrimidin-6-one (CID 136849684) is 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethyl-1H-pyrimidin-6-one is CCc1nc(NCC(F)(F)CO)cc(=O)[nH]1.
What is the InChIKey of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethyl-1H-pyrimidin-6-one?
The InChIKey is KOKJQNHUVFKLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O2/c1-2-6-13-7(3-8(16)14-6)12-4-9(10,11)5-15/h3,15H,2,4-5H2,1H3,(H2,12,13,14,16).
What are the key properties of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethyl-1H-pyrimidin-6-one?
4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethyl-1H-pyrimidin-6-one has a molecular weight of 233.22 g/mol, XLogP of 0.37, 5 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-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136849684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).