2-[2-(2,2-difluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

C13H19F2N3O — CID 103150346

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESNc1nc(CCOCC(F)F)nc2c1CCCCC2
InChIInChI=1S/C13H19F2N3O/c14-11(15)8-19-7-6-12-17-10-5-3-1-2-4-9(10)13(16)18-12/h11H,1-8H2,(H2,16,17,18)
InChIKeyVRRMOKSZWAHVNS-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.15
Rot. Bonds5

About 2-[2-(2,2-difluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

2-[2-(2,2-difluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (PubChem CID 103150346) has the molecular formula C13H19F2N3O and a molecular weight of 271.31 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
PubChem CID103150346
Molecular FormulaC13H19F2N3O
Molecular Weight271.31 g/mol
Exact Mass271.15
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESNc1nc(CCOCC(F)F)nc2c1CCCCC2
InChIInChI=1S/C13H19F2N3O/c14-11(15)8-19-7-6-12-17-10-5-3-1-2-4-9(10)13(16)18-12/h11H,1-8H2,(H2,16,17,18)
InChIKeyVRRMOKSZWAHVNS-UHFFFAOYSA-N
XLogP2.15
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxyethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
CID 106815258
2-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 103150283
2-[2-(methylamino)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
CID 105476582
2-(2-aminopropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
CID 105476583
2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 103476164
2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 103151390
2-(2-aminopropyl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 105459542
2-(2-methylsulfanylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 164655249
6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodopyrimidin-4-amine
CID 103150403
2-[2-(2,2-difluoroethoxy)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 103150235
4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-6-methylpyrimidine-5-carboxylic acid
CID 103151376
2-[2-(methylamino)propyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 105476585

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (CID 103150346) is 2-[2-(2,2-difluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is Nc1nc(CCOCC(F)F)nc2c1CCCCC2.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The InChIKey is VRRMOKSZWAHVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O/c14-11(15)8-19-7-6-12-17-10-5-3-1-2-4-9(10)13(16)18-12/h11H,1-8H2,(H2,16,17,18).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
2-[2-(2,2-difluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine has a molecular weight of 271.31 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is sourced from PubChem (CID 103150346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).