5-methoxy-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one

C7H8F3N3O2 — CID 136973716

IUPAC5-methoxy-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
SMILESCOc1c(NCC(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C7H8F3N3O2/c1-15-4-5(11-2-7(8,9)10)12-3-13-6(4)14/h3H,2H2,1H3,(H2,11,12,13,14)
InChIKeyKTUNMQLQVRNATI-UHFFFAOYSA-N
MW223.15 g/mol
LogP0.75
Rot. Bonds3

About 5-methoxy-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one

5-methoxy-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one (PubChem CID 136973716) has the molecular formula C7H8F3N3O2 and a molecular weight of 223.15 g/mol. Its IUPAC name is 5-methoxy-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
PubChem CID136973716
Molecular FormulaC7H8F3N3O2
Molecular Weight223.15 g/mol
Exact Mass223.06
IUPAC Name5-methoxy-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one
SMILESCOc1c(NCC(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C7H8F3N3O2/c1-15-4-5(11-2-7(8,9)10)12-3-13-6(4)14/h3H,2H2,1H3,(H2,11,12,13,14)
InChIKeyKTUNMQLQVRNATI-UHFFFAOYSA-N
XLogP0.75
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one (CID 136973716) is 5-methoxy-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one is COc1c(NCC(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 5-methoxy-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one?
The InChIKey is KTUNMQLQVRNATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2/c1-15-4-5(11-2-7(8,9)10)12-3-13-6(4)14/h3H,2H2,1H3,(H2,11,12,13,14).
What are the key properties of 5-methoxy-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one?
5-methoxy-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one has a molecular weight of 223.15 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-(2,2,2-trifluoroethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136973716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).