5-amino-6-chloro-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one

C7H7ClF3N3O2 — CID 106705728

IUPAC5-amino-6-chloro-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
SMILESNc1c(Cl)ncn(COCC(F)(F)F)c1=O
InChIInChI=1S/C7H7ClF3N3O2/c8-5-4(12)6(15)14(2-13-5)3-16-1-7(9,10)11/h2H,1,3,12H2
InChIKeyNVDBZISICMUOOU-UHFFFAOYSA-N
MW257.60 g/mol
LogP1.02
Rot. Bonds3

About 5-amino-6-chloro-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one

5-amino-6-chloro-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one (PubChem CID 106705728) has the molecular formula C7H7ClF3N3O2 and a molecular weight of 257.60 g/mol. Its IUPAC name is 5-amino-6-chloro-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-6-chloro-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
PubChem CID106705728
Molecular FormulaC7H7ClF3N3O2
Molecular Weight257.60 g/mol
Exact Mass257.02
IUPAC Name5-amino-6-chloro-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one
SMILESNc1c(Cl)ncn(COCC(F)(F)F)c1=O
InChIInChI=1S/C7H7ClF3N3O2/c8-5-4(12)6(15)14(2-13-5)3-16-1-7(9,10)11/h2H,1,3,12H2
InChIKeyNVDBZISICMUOOU-UHFFFAOYSA-N
XLogP1.02
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.60
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one?
The IUPAC name of 5-amino-6-chloro-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one (CID 106705728) is 5-amino-6-chloro-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-6-chloro-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-6-chloro-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one is Nc1c(Cl)ncn(COCC(F)(F)F)c1=O.
What is the InChIKey of 5-amino-6-chloro-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one?
The InChIKey is NVDBZISICMUOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF3N3O2/c8-5-4(12)6(15)14(2-13-5)3-16-1-7(9,10)11/h2H,1,3,12H2.
What are the key properties of 5-amino-6-chloro-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one?
5-amino-6-chloro-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one has a molecular weight of 257.60 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-3-(2,2,2-trifluoroethoxymethyl)pyrimidin-4-one is sourced from PubChem (CID 106705728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).