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

C8H10F3N3O2 — CID 136975607

IUPAC5-methoxy-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
SMILESCOc1c(NCCC(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C8H10F3N3O2/c1-16-5-6(13-4-14-7(5)15)12-3-2-8(9,10)11/h4H,2-3H2,1H3,(H2,12,13,14,15)
InChIKeyKDNLBQAYEHSXKM-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.14
Rot. Bonds4

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

5-methoxy-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one (PubChem CID 136975607) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is 5-methoxy-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
PubChem CID136975607
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Name5-methoxy-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one
SMILESCOc1c(NCCC(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C8H10F3N3O2/c1-16-5-6(13-4-14-7(5)15)12-3-2-8(9,10)11/h4H,2-3H2,1H3,(H2,12,13,14,15)
InChIKeyKDNLBQAYEHSXKM-UHFFFAOYSA-N
XLogP1.14
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one (CID 136975607) is 5-methoxy-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one is COc1c(NCCC(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 5-methoxy-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one?
The InChIKey is KDNLBQAYEHSXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c1-16-5-6(13-4-14-7(5)15)12-3-2-8(9,10)11/h4H,2-3H2,1H3,(H2,12,13,14,15).
What are the key properties of 5-methoxy-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one?
5-methoxy-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one has a molecular weight of 237.18 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-(3,3,3-trifluoropropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136975607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).