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

C7H8F3N3O2 — CID 136790769

IUPAC4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
SMILESO=c1cc(NCC(O)C(F)(F)F)nc[nH]1
InChIInChI=1S/C7H8F3N3O2/c8-7(9,10)4(14)2-11-5-1-6(15)13-3-12-5/h1,3-4,14H,2H2,(H2,11,12,13,15)
InChIKeyMXJNIQHDAHTUFJ-UHFFFAOYSA-N
MW223.15 g/mol
LogP0.10
Rot. Bonds3

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

4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one (PubChem CID 136790769) has the molecular formula C7H8F3N3O2 and a molecular weight of 223.15 g/mol. Its IUPAC name is 4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
PubChem CID136790769
Molecular FormulaC7H8F3N3O2
Molecular Weight223.15 g/mol
Exact Mass223.06
IUPAC Name4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
SMILESO=c1cc(NCC(O)C(F)(F)F)nc[nH]1
InChIInChI=1S/C7H8F3N3O2/c8-7(9,10)4(14)2-11-5-1-6(15)13-3-12-5/h1,3-4,14H,2H2,(H2,11,12,13,15)
InChIKeyMXJNIQHDAHTUFJ-UHFFFAOYSA-N
XLogP0.10
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-((2-Hydroxyethyl)amino)pyrimidin-4(1H)-one
CID 136271513
2-(2-hydroxypropylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136388279
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one
CID 136737797
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136737804
5-bromo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790770
5-chloro-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790772
5-iodo-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790774
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
5-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790778
4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790780
5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790781

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one (CID 136790769) is 4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one is O=c1cc(NCC(O)C(F)(F)F)nc[nH]1.
What is the InChIKey of 4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one?
The InChIKey is MXJNIQHDAHTUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2/c8-7(9,10)4(14)2-11-5-1-6(15)13-3-12-5/h1,3-4,14H,2H2,(H2,11,12,13,15).
What are the key properties of 4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one?
4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one has a molecular weight of 223.15 g/mol, XLogP of 0.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136790769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).