5-methoxy-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one

C8H9F3N2O3 — CID 103241926

IUPAC5-methoxy-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one
SMILESCOc1c(OCCC(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C8H9F3N2O3/c1-15-5-6(14)12-4-13-7(5)16-3-2-8(9,10)11/h4H,2-3H2,1H3,(H,12,13,14)
InChIKeySXIYMUJBYKNBQP-UHFFFAOYSA-N
MW238.16 g/mol
LogP1.11
Rot. Bonds4

About 5-methoxy-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one

5-methoxy-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one (PubChem CID 103241926) has the molecular formula C8H9F3N2O3 and a molecular weight of 238.16 g/mol. Its IUPAC name is 5-methoxy-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one
PubChem CID103241926
Molecular FormulaC8H9F3N2O3
Molecular Weight238.16 g/mol
Exact Mass238.06
IUPAC Name5-methoxy-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one
SMILESCOc1c(OCCC(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C8H9F3N2O3/c1-15-5-6(14)12-4-13-7(5)16-3-2-8(9,10)11/h4H,2-3H2,1H3,(H,12,13,14)
InChIKeySXIYMUJBYKNBQP-UHFFFAOYSA-N
XLogP1.11
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one (CID 103241926) is 5-methoxy-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one is COc1c(OCCC(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 5-methoxy-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one?
The InChIKey is SXIYMUJBYKNBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3/c1-15-5-6(14)12-4-13-7(5)16-3-2-8(9,10)11/h4H,2-3H2,1H3,(H,12,13,14).
What are the key properties of 5-methoxy-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one?
5-methoxy-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one has a molecular weight of 238.16 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 103241926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).