2-benzyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

C17H18F3N3O — CID 67098227

IUPAC2-benzyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESFC(F)(F)COc1nc(Cc2ccccc2)nc2c1CCNCC2
InChIInChI=1S/C17H18F3N3O/c18-17(19,20)11-24-16-13-6-8-21-9-7-14(13)22-15(23-16)10-12-4-2-1-3-5-12/h1-5,21H,6-11H2
InChIKeyUZMDBWWMLIMDME-UHFFFAOYSA-N
MW337.35 g/mol
LogP2.70
Rot. Bonds4

About 2-benzyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

2-benzyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 67098227) has the molecular formula C17H18F3N3O and a molecular weight of 337.35 g/mol. Its IUPAC name is 2-benzyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-benzyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID67098227
Molecular FormulaC17H18F3N3O
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name2-benzyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESFC(F)(F)COc1nc(Cc2ccccc2)nc2c1CCNCC2
InChIInChI=1S/C17H18F3N3O/c18-17(19,20)11-24-16-13-6-8-21-9-7-14(13)22-15(23-16)10-12-4-2-1-3-5-12/h1-5,21H,6-11H2
InChIKeyUZMDBWWMLIMDME-UHFFFAOYSA-N
XLogP2.70
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 2-benzyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 67098227) is 2-benzyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 2-benzyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 2-benzyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is FC(F)(F)COc1nc(Cc2ccccc2)nc2c1CCNCC2.
What is the InChIKey of 2-benzyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is UZMDBWWMLIMDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O/c18-17(19,20)11-24-16-13-6-8-21-9-7-14(13)22-15(23-16)10-12-4-2-1-3-5-12/h1-5,21H,6-11H2.
What are the key properties of 2-benzyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
2-benzyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 337.35 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 67098227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).