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

C13H19F2N3O — CID 143219216

IUPAC4-(2,2-difluoroethoxy)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCC(C)c1nc2c(c(OCC(F)F)n1)CCNCC2
InChIInChI=1S/C13H19F2N3O/c1-8(2)12-17-10-4-6-16-5-3-9(10)13(18-12)19-7-11(14)15/h8,11,16H,3-7H2,1-2H3
InChIKeyPKHMPNDFDZCYIP-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.93
Rot. Bonds4

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

4-(2,2-difluoroethoxy)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 143219216) has the molecular formula C13H19F2N3O and a molecular weight of 271.31 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID143219216
Molecular FormulaC13H19F2N3O
Molecular Weight271.31 g/mol
Exact Mass271.15
IUPAC Name4-(2,2-difluoroethoxy)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCC(C)c1nc2c(c(OCC(F)F)n1)CCNCC2
InChIInChI=1S/C13H19F2N3O/c1-8(2)12-17-10-4-6-16-5-3-9(10)13(18-12)19-7-11(14)15/h8,11,16H,3-7H2,1-2H3
InChIKeyPKHMPNDFDZCYIP-UHFFFAOYSA-N
XLogP1.93
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxy)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 4-(2,2-difluoroethoxy)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 143219216) is 4-(2,2-difluoroethoxy)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 4-(2,2-difluoroethoxy)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is CC(C)c1nc2c(c(OCC(F)F)n1)CCNCC2.
What is the InChIKey of 4-(2,2-difluoroethoxy)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is PKHMPNDFDZCYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O/c1-8(2)12-17-10-4-6-16-5-3-9(10)13(18-12)19-7-11(14)15/h8,11,16H,3-7H2,1-2H3.
What are the key properties of 4-(2,2-difluoroethoxy)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
4-(2,2-difluoroethoxy)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 271.31 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 143219216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).