7-(2-chloroethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C10H11ClF3N3O — CID 135866066

IUPAC7-(2-chloroethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CCN(CCCl)C2
InChIInChI=1S/C10H11ClF3N3O/c11-2-4-17-3-1-6-7(5-17)15-9(10(12,13)14)16-8(6)18/h1-5H2,(H,15,16,18)
InChIKeyKMFVOZWACGRHQE-UHFFFAOYSA-N
MW281.67 g/mol
LogP1.39
Rot. Bonds2

About 7-(2-chloroethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-(2-chloroethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135866066) has the molecular formula C10H11ClF3N3O and a molecular weight of 281.67 g/mol. Its IUPAC name is 7-(2-chloroethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(2-chloroethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135866066
Molecular FormulaC10H11ClF3N3O
Molecular Weight281.67 g/mol
Exact Mass281.05
IUPAC Name7-(2-chloroethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CCN(CCCl)C2
InChIInChI=1S/C10H11ClF3N3O/c11-2-4-17-3-1-6-7(5-17)15-9(10(12,13)14)16-8(6)18/h1-5H2,(H,15,16,18)
InChIKeyKMFVOZWACGRHQE-UHFFFAOYSA-N
XLogP1.39
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.67
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloroethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-(2-chloroethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135866066) is 7-(2-chloroethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-(2-chloroethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-(2-chloroethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(C(F)(F)F)nc2c1CCN(CCCl)C2.
What is the InChIKey of 7-(2-chloroethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is KMFVOZWACGRHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3N3O/c11-2-4-17-3-1-6-7(5-17)15-9(10(12,13)14)16-8(6)18/h1-5H2,(H,15,16,18).
What are the key properties of 7-(2-chloroethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-(2-chloroethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 281.67 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloroethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135866066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).