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

C12H16F3N3O — CID 143219183

IUPAC2-ethyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCCc1nc2c(c(OCC(F)(F)F)n1)CCNCC2
InChIInChI=1S/C12H16F3N3O/c1-2-10-17-9-4-6-16-5-3-8(9)11(18-10)19-7-12(13,14)15/h16H,2-7H2,1H3
InChIKeyADVLJKYBTCTRPV-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.67
Rot. Bonds3

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

2-ethyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 143219183) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-ethyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-ethyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID143219183
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name2-ethyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCCc1nc2c(c(OCC(F)(F)F)n1)CCNCC2
InChIInChI=1S/C12H16F3N3O/c1-2-10-17-9-4-6-16-5-3-8(9)11(18-10)19-7-12(13,14)15/h16H,2-7H2,1H3
InChIKeyADVLJKYBTCTRPV-UHFFFAOYSA-N
XLogP1.67
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 2-ethyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 143219183) is 2-ethyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 2-ethyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 2-ethyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is CCc1nc2c(c(OCC(F)(F)F)n1)CCNCC2.
What is the InChIKey of 2-ethyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is ADVLJKYBTCTRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c1-2-10-17-9-4-6-16-5-3-8(9)11(18-10)19-7-12(13,14)15/h16H,2-7H2,1H3.
What are the key properties of 2-ethyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
2-ethyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 275.27 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2,2,2-trifluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 143219183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).