2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]quinazoline-2,4-diamine

C13H15F3N4O — CID 80819151

IUPAC2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]quinazoline-2,4-diamine
SMILESCNc1nc(NCCOCC(F)(F)F)c2ccccc2n1
InChIInChI=1S/C13H15F3N4O/c1-17-12-19-10-5-3-2-4-9(10)11(20-12)18-6-7-21-8-13(14,15)16/h2-5H,6-8H2,1H3,(H2,17,18,19,20)
InChIKeyWNXQHQXGYKJOFR-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.66
Rot. Bonds6

About 2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]quinazoline-2,4-diamine

2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]quinazoline-2,4-diamine (PubChem CID 80819151) has the molecular formula C13H15F3N4O and a molecular weight of 300.28 g/mol. Its IUPAC name is 2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]quinazoline-2,4-diamine
PubChem CID80819151
Molecular FormulaC13H15F3N4O
Molecular Weight300.28 g/mol
Exact Mass300.12
IUPAC Name2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]quinazoline-2,4-diamine
SMILESCNc1nc(NCCOCC(F)(F)F)c2ccccc2n1
InChIInChI=1S/C13H15F3N4O/c1-17-12-19-10-5-3-2-4-9(10)11(20-12)18-6-7-21-8-13(14,15)16/h2-5H,6-8H2,1H3,(H2,17,18,19,20)
InChIKeyWNXQHQXGYKJOFR-UHFFFAOYSA-N
XLogP2.66
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2-ethoxyethyl)-2-N-methylquinazoline-2,4-diamine
CID 80792753
4-N-(2-ethoxyethyl)-2-N-ethylquinazoline-2,4-diamine
CID 80793590
5-fluoro-2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine
CID 80846653
methyl 3-[[2-(methylamino)quinazolin-4-yl]amino]propanoate
CID 80797515
4-N-[2-(furan-2-yl)ethyl]-2-N-methylquinazoline-2,4-diamine
CID 80803693
4-N-(2-ethoxy-2-methylpropyl)-2-N-methylquinazoline-2,4-diamine
CID 114944660
2-N-methyl-4-N-(2-methylpropyl)quinazoline-2,4-diamine
CID 80770166
4-N-[2-(dimethylamino)-2-methylpropyl]-2-N-methylquinazoline-2,4-diamine
CID 80812879
4-N-(cyclopentylmethyl)-2-N-methylquinazoline-2,4-diamine
CID 80783719
4-N-[(2-fluorophenyl)methyl]-2-N-methylquinazoline-2,4-diamine
CID 80773003
2-N-propyl-4-N-(2,2,2-trifluoroethyl)quinazoline-2,4-diamine
CID 80778175
N-[2-(2,2,2-trifluoroethoxy)ethyl]cinnolin-4-amine
CID 63827735

Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]quinazoline-2,4-diamine?
The IUPAC name of 2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]quinazoline-2,4-diamine (CID 80819151) is 2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]quinazoline-2,4-diamine?
The canonical SMILES for 2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]quinazoline-2,4-diamine is CNc1nc(NCCOCC(F)(F)F)c2ccccc2n1.
What is the InChIKey of 2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]quinazoline-2,4-diamine?
The InChIKey is WNXQHQXGYKJOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O/c1-17-12-19-10-5-3-2-4-9(10)11(20-12)18-6-7-21-8-13(14,15)16/h2-5H,6-8H2,1H3,(H2,17,18,19,20).
What are the key properties of 2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]quinazoline-2,4-diamine?
2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]quinazoline-2,4-diamine has a molecular weight of 300.28 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]quinazoline-2,4-diamine is sourced from PubChem (CID 80819151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).