5-chloro-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one

C7H7ClF3N3O — CID 136975605

IUPAC5-chloro-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCC(F)(F)F)c1Cl
InChIInChI=1S/C7H7ClF3N3O/c8-4-5(13-3-14-6(4)15)12-2-1-7(9,10)11/h3H,1-2H2,(H2,12,13,14,15)
InChIKeyHTVOQIYYCWQCMD-UHFFFAOYSA-N
MW241.60 g/mol
LogP1.79
Rot. Bonds3

About 5-chloro-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one

5-chloro-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one (PubChem CID 136975605) has the molecular formula C7H7ClF3N3O and a molecular weight of 241.60 g/mol. Its IUPAC name is 5-chloro-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
PubChem CID136975605
Molecular FormulaC7H7ClF3N3O
Molecular Weight241.60 g/mol
Exact Mass241.02
IUPAC Name5-chloro-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCC(F)(F)F)c1Cl
InChIInChI=1S/C7H7ClF3N3O/c8-4-5(13-3-14-6(4)15)12-2-1-7(9,10)11/h3H,1-2H2,(H2,12,13,14,15)
InChIKeyHTVOQIYYCWQCMD-UHFFFAOYSA-N
XLogP1.79
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.60
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one (CID 136975605) is 5-chloro-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCC(F)(F)F)c1Cl.
What is the InChIKey of 5-chloro-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one?
The InChIKey is HTVOQIYYCWQCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF3N3O/c8-4-5(13-3-14-6(4)15)12-2-1-7(9,10)11/h3H,1-2H2,(H2,12,13,14,15).
What are the key properties of 5-chloro-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one?
5-chloro-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one has a molecular weight of 241.60 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136975605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).