5-(aminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

C8H10F3N3O2 — CID 103477020

IUPAC5-(aminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESNCc1cnc(COCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C8H10F3N3O2/c9-8(10,11)4-16-3-6-13-2-5(1-12)7(15)14-6/h2H,1,3-4,12H2,(H,13,14,15)
InChIKeyXQRHDUHYJQQJBQ-UHFFFAOYSA-N
MW237.18 g/mol
LogP0.31
Rot. Bonds4

About 5-(aminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

5-(aminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (PubChem CID 103477020) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is 5-(aminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(aminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
PubChem CID103477020
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Name5-(aminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESNCc1cnc(COCC(F)(F)F)[nH]c1=O
InChIInChI=1S/C8H10F3N3O2/c9-8(10,11)4-16-3-6-13-2-5(1-12)7(15)14-6/h2H,1,3-4,12H2,(H,13,14,15)
InChIKeyXQRHDUHYJQQJBQ-UHFFFAOYSA-N
XLogP0.31
TPSA81.00 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 ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103151251
5-(aminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103151252
6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carbonitrile
CID 103477018
6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carbonitrile
CID 103477019
5-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 103477021
2-[2-(2,2-difluoroethoxy)ethyl]-5-(ethylaminomethyl)-1H-pyrimidin-6-one
CID 114206255
4-amino-5-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890395
2-(Methoxymethyl)-5-methylpyrimidin-4(3H)-one
CID 71351742
2-(ethoxymethyl)-5-methyl-1H-pyrimidin-6-one
CID 151093895
5-(aminomethyl)-2-(methoxymethyl)-1H-pyrimidin-6-one
CID 82503148
5-(aminomethyl)-2-(1-ethoxyethyl)-1H-pyrimidin-6-one
CID 104189947
5-(aminomethyl)-2-(propoxymethyl)-1H-pyrimidin-6-one
CID 104189973

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(aminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (CID 103477020) is 5-(aminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(aminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(aminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is NCc1cnc(COCC(F)(F)F)[nH]c1=O.
What is the InChIKey of 5-(aminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is XQRHDUHYJQQJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c9-8(10,11)4-16-3-6-13-2-5(1-12)7(15)14-6/h2H,1,3-4,12H2,(H,13,14,15).
What are the key properties of 5-(aminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
5-(aminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 237.18 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 103477020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).