2-[2-(2,2-difluoroethoxy)ethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine

C13H19F2N3O — CID 103150316

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCNc1nc(CCOCC(F)F)nc2c1CCCC2
InChIInChI=1S/C13H19F2N3O/c1-16-13-9-4-2-3-5-10(9)17-12(18-13)6-7-19-8-11(14)15/h11H,2-8H2,1H3,(H,16,17,18)
InChIKeyIRCYVFSSFJNENL-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.22
Rot. Bonds6

About 2-[2-(2,2-difluoroethoxy)ethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine

2-[2-(2,2-difluoroethoxy)ethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine (PubChem CID 103150316) has the molecular formula C13H19F2N3O and a molecular weight of 271.31 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine
PubChem CID103150316
Molecular FormulaC13H19F2N3O
Molecular Weight271.31 g/mol
Exact Mass271.15
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCNc1nc(CCOCC(F)F)nc2c1CCCC2
InChIInChI=1S/C13H19F2N3O/c1-16-13-9-4-2-3-5-10(9)17-12(18-13)6-7-19-8-11(14)15/h11H,2-8H2,1H3,(H,16,17,18)
InChIKeyIRCYVFSSFJNENL-UHFFFAOYSA-N
XLogP2.22
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine (CID 103150316) is 2-[2-(2,2-difluoroethoxy)ethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine is CNc1nc(CCOCC(F)F)nc2c1CCCC2.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The InChIKey is IRCYVFSSFJNENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O/c1-16-13-9-4-2-3-5-10(9)17-12(18-13)6-7-19-8-11(14)15/h11H,2-8H2,1H3,(H,16,17,18).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine?
2-[2-(2,2-difluoroethoxy)ethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine has a molecular weight of 271.31 g/mol, XLogP of 2.22, 6 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]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine is sourced from PubChem (CID 103150316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).