4-(aminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one

C7H8F3N3O — CID 135978328

IUPAC4-(aminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
SMILESNCc1cc(=O)[nH]c(CC(F)(F)F)n1
InChIInChI=1S/C7H8F3N3O/c8-7(9,10)2-5-12-4(3-11)1-6(14)13-5/h1H,2-3,11H2,(H,12,13,14)
InChIKeyMTRLCQQJYFHGEM-UHFFFAOYSA-N
MW207.15 g/mol
LogP0.33
Rot. Bonds2

About 4-(aminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one

4-(aminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one (PubChem CID 135978328) has the molecular formula C7H8F3N3O and a molecular weight of 207.15 g/mol. Its IUPAC name is 4-(aminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(aminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
PubChem CID135978328
Molecular FormulaC7H8F3N3O
Molecular Weight207.15 g/mol
Exact Mass207.06
IUPAC Name4-(aminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
SMILESNCc1cc(=O)[nH]c(CC(F)(F)F)n1
InChIInChI=1S/C7H8F3N3O/c8-7(9,10)2-5-12-4(3-11)1-6(14)13-5/h1H,2-3,11H2,(H,12,13,14)
InChIKeyMTRLCQQJYFHGEM-UHFFFAOYSA-N
XLogP0.33
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(aminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one (CID 135978328) is 4-(aminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(aminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(aminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one is NCc1cc(=O)[nH]c(CC(F)(F)F)n1.
What is the InChIKey of 4-(aminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
The InChIKey is MTRLCQQJYFHGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O/c8-7(9,10)2-5-12-4(3-11)1-6(14)13-5/h1H,2-3,11H2,(H,12,13,14).
What are the key properties of 4-(aminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one?
4-(aminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one has a molecular weight of 207.15 g/mol, XLogP of 0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135978328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).