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

C9H12F3N3O2 — CID 136790775

IUPAC2-ethyl-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
SMILESCCc1nc(NCC(O)C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H12F3N3O2/c1-2-6-14-7(3-8(17)15-6)13-4-5(16)9(10,11)12/h3,5,16H,2,4H2,1H3,(H2,13,14,15,17)
InChIKeyRAEAWPCNWGAGFI-UHFFFAOYSA-N
MW251.21 g/mol
LogP0.67
Rot. Bonds4

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

2-ethyl-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one (PubChem CID 136790775) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 2-ethyl-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
PubChem CID136790775
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name2-ethyl-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
SMILESCCc1nc(NCC(O)C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C9H12F3N3O2/c1-2-6-14-7(3-8(17)15-6)13-4-5(16)9(10,11)12/h3,5,16H,2,4H2,1H3,(H2,13,14,15,17)
InChIKeyRAEAWPCNWGAGFI-UHFFFAOYSA-N
XLogP0.67
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 50.67
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
4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790769
2-cyclopropyl-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790773
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]-1H-pyrimidin-6-one
CID 136790780

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one (CID 136790775) is 2-ethyl-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one is CCc1nc(NCC(O)C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-ethyl-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one?
The InChIKey is RAEAWPCNWGAGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-2-6-14-7(3-8(17)15-6)13-4-5(16)9(10,11)12/h3,5,16H,2,4H2,1H3,(H2,13,14,15,17).
What are the key properties of 2-ethyl-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one?
2-ethyl-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one has a molecular weight of 251.21 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136790775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).