3-[2-(aminomethyl)-3,3,3-trifluoropropyl]-6-methylpyrimidin-4-one

C9H12F3N3O — CID 103366556

IUPAC3-[2-(aminomethyl)-3,3,3-trifluoropropyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CC(CN)C(F)(F)F)cn1
InChIInChI=1S/C9H12F3N3O/c1-6-2-8(16)15(5-14-6)4-7(3-13)9(10,11)12/h2,5,7H,3-4,13H2,1H3
InChIKeyDMRRNPNLPZUVLM-UHFFFAOYSA-N
MW235.21 g/mol
LogP0.69
Rot. Bonds3

About 3-[2-(aminomethyl)-3,3,3-trifluoropropyl]-6-methylpyrimidin-4-one

3-[2-(aminomethyl)-3,3,3-trifluoropropyl]-6-methylpyrimidin-4-one (PubChem CID 103366556) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-3,3,3-trifluoropropyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(aminomethyl)-3,3,3-trifluoropropyl]-6-methylpyrimidin-4-one
PubChem CID103366556
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name3-[2-(aminomethyl)-3,3,3-trifluoropropyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CC(CN)C(F)(F)F)cn1
InChIInChI=1S/C9H12F3N3O/c1-6-2-8(16)15(5-14-6)4-7(3-13)9(10,11)12/h2,5,7H,3-4,13H2,1H3
InChIKeyDMRRNPNLPZUVLM-UHFFFAOYSA-N
XLogP0.69
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)-3,3,3-trifluoropropyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(aminomethyl)-3,3,3-trifluoropropyl]-6-methylpyrimidin-4-one (CID 103366556) is 3-[2-(aminomethyl)-3,3,3-trifluoropropyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(aminomethyl)-3,3,3-trifluoropropyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(aminomethyl)-3,3,3-trifluoropropyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(CC(CN)C(F)(F)F)cn1.
What is the InChIKey of 3-[2-(aminomethyl)-3,3,3-trifluoropropyl]-6-methylpyrimidin-4-one?
The InChIKey is DMRRNPNLPZUVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-6-2-8(16)15(5-14-6)4-7(3-13)9(10,11)12/h2,5,7H,3-4,13H2,1H3.
What are the key properties of 3-[2-(aminomethyl)-3,3,3-trifluoropropyl]-6-methylpyrimidin-4-one?
3-[2-(aminomethyl)-3,3,3-trifluoropropyl]-6-methylpyrimidin-4-one has a molecular weight of 235.21 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)-3,3,3-trifluoropropyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 103366556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).