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

C10H13F2N3O — CID 138671270

IUPAC2-(2,2-difluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESFC(F)COc1ncc2c(n1)CCNCC2
InChIInChI=1S/C10H13F2N3O/c11-9(12)6-16-10-14-5-7-1-3-13-4-2-8(7)15-10/h5,9,13H,1-4,6H2
InChIKeyYQJKEMRSRSZYLB-UHFFFAOYSA-N
MW229.23 g/mol
LogP0.81
Rot. Bonds3

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

2-(2,2-difluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 138671270) has the molecular formula C10H13F2N3O and a molecular weight of 229.23 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID138671270
Molecular FormulaC10H13F2N3O
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name2-(2,2-difluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESFC(F)COc1ncc2c(n1)CCNCC2
InChIInChI=1S/C10H13F2N3O/c11-9(12)6-16-10-14-5-7-1-3-13-4-2-8(7)15-10/h5,9,13H,1-4,6H2
InChIKeyYQJKEMRSRSZYLB-UHFFFAOYSA-N
XLogP0.81
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 22648766
CID 22648766
CID 69402572
CID 69402572
CID 69402573
CID 69402573
CID 82603710
CID 82603710
CID 123382661
CID 123382661
CID 123807174
CID 123807174
CID 138671024
CID 138671024
CID 138671028
CID 138671028

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 2-(2,2-difluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 138671270) is 2-(2,2-difluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 2-(2,2-difluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 2-(2,2-difluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is FC(F)COc1ncc2c(n1)CCNCC2.
What is the InChIKey of 2-(2,2-difluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is YQJKEMRSRSZYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O/c11-9(12)6-16-10-14-5-7-1-3-13-4-2-8(7)15-10/h5,9,13H,1-4,6H2.
What are the key properties of 2-(2,2-difluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
2-(2,2-difluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 229.23 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 138671270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).