6-bromo-2-N-(2,2-diethoxyethyl)-7-methoxy-4-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazoline-2,4-diamine

C24H28BrF3N4O3 — CID 174222516

IUPAC6-bromo-2-N-(2,2-diethoxyethyl)-7-methoxy-4-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazoline-2,4-diamine
SMILESCCOC(CNc1nc(NC(C)c2cccc(C(F)(F)F)c2)c2cc(Br)c(OC)cc2n1)OCC
InChIInChI=1S/C24H28BrF3N4O3/c1-5-34-21(35-6-2)13-29-23-31-19-12-20(33-4)18(25)11-17(19)22(32-23)30-14(3)15-8-7-9-16(10-15)24(26,27)28/h7-12,14,21H,5-6,13H2,1-4H3,(H2,29,30,31,32)
InChIKeyLMZQAHIPHGVZCX-UHFFFAOYSA-N
MW557.41 g/mol
LogP6.40
Rot. Bonds11

About 6-bromo-2-N-(2,2-diethoxyethyl)-7-methoxy-4-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazoline-2,4-diamine

6-bromo-2-N-(2,2-diethoxyethyl)-7-methoxy-4-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazoline-2,4-diamine (PubChem CID 174222516) has the molecular formula C24H28BrF3N4O3 and a molecular weight of 557.41 g/mol. Its IUPAC name is 6-bromo-2-N-(2,2-diethoxyethyl)-7-methoxy-4-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name6-bromo-2-N-(2,2-diethoxyethyl)-7-methoxy-4-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazoline-2,4-diamine
PubChem CID174222516
Molecular FormulaC24H28BrF3N4O3
Molecular Weight557.41 g/mol
Exact Mass556.13
IUPAC Name6-bromo-2-N-(2,2-diethoxyethyl)-7-methoxy-4-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazoline-2,4-diamine
SMILESCCOC(CNc1nc(NC(C)c2cccc(C(F)(F)F)c2)c2cc(Br)c(OC)cc2n1)OCC
InChIInChI=1S/C24H28BrF3N4O3/c1-5-34-21(35-6-2)13-29-23-31-19-12-20(33-4)18(25)11-17(19)22(32-23)30-14(3)15-8-7-9-16(10-15)24(26,27)28/h7-12,14,21H,5-6,13H2,1-4H3,(H2,29,30,31,32)
InChIKeyLMZQAHIPHGVZCX-UHFFFAOYSA-N
XLogP6.40
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.41
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-N-(2,2-diethoxyethyl)-7-methoxy-4-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazoline-2,4-diamine?
The IUPAC name of 6-bromo-2-N-(2,2-diethoxyethyl)-7-methoxy-4-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazoline-2,4-diamine (CID 174222516) is 6-bromo-2-N-(2,2-diethoxyethyl)-7-methoxy-4-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazoline-2,4-diamine.
What is the SMILES notation for 6-bromo-2-N-(2,2-diethoxyethyl)-7-methoxy-4-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazoline-2,4-diamine?
The canonical SMILES for 6-bromo-2-N-(2,2-diethoxyethyl)-7-methoxy-4-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazoline-2,4-diamine is CCOC(CNc1nc(NC(C)c2cccc(C(F)(F)F)c2)c2cc(Br)c(OC)cc2n1)OCC.
What is the InChIKey of 6-bromo-2-N-(2,2-diethoxyethyl)-7-methoxy-4-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazoline-2,4-diamine?
The InChIKey is LMZQAHIPHGVZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrF3N4O3/c1-5-34-21(35-6-2)13-29-23-31-19-12-20(33-4)18(25)11-17(19)22(32-23)30-14(3)15-8-7-9-16(10-15)24(26,27)28/h7-12,14,21H,5-6,13H2,1-4H3,(H2,29,30,31,32).
What are the key properties of 6-bromo-2-N-(2,2-diethoxyethyl)-7-methoxy-4-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazoline-2,4-diamine?
6-bromo-2-N-(2,2-diethoxyethyl)-7-methoxy-4-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazoline-2,4-diamine has a molecular weight of 557.41 g/mol, XLogP of 6.40, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-N-(2,2-diethoxyethyl)-7-methoxy-4-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazoline-2,4-diamine is sourced from PubChem (CID 174222516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).