7-(2,6-dichlorophenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid

C17H13Cl2F3N4O2 — CID 69077338

IUPAC7-(2,6-dichlorophenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCNc1nc(N)nc2cc(-c3c(Cl)cccc3Cl)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H12Cl2N4.C2HF3O2/c1-19-14-9-6-5-8(7-12(9)20-15(18)21-14)13-10(16)3-2-4-11(13)17;3-2(4,5)1(6)7/h2-7H,1H3,(H3,18,19,20,21);(H,6,7)
InChIKeyWULCDUNNRPBKLB-UHFFFAOYSA-N
MW433.22 g/mol
LogP4.86
Rot. Bonds2

About 7-(2,6-dichlorophenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid

7-(2,6-dichlorophenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 69077338) has the molecular formula C17H13Cl2F3N4O2 and a molecular weight of 433.22 g/mol. Its IUPAC name is 7-(2,6-dichlorophenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(2,6-dichlorophenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID69077338
Molecular FormulaC17H13Cl2F3N4O2
Molecular Weight433.22 g/mol
Exact Mass432.04
IUPAC Name7-(2,6-dichlorophenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCNc1nc(N)nc2cc(-c3c(Cl)cccc3Cl)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H12Cl2N4.C2HF3O2/c1-19-14-9-6-5-8(7-12(9)20-15(18)21-14)13-10(16)3-2-4-11(13)17;3-2(4,5)1(6)7/h2-7H,1H3,(H3,18,19,20,21);(H,6,7)
InChIKeyWULCDUNNRPBKLB-UHFFFAOYSA-N
XLogP4.86
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.22
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dichlorophenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(2,6-dichlorophenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid (CID 69077338) is 7-(2,6-dichlorophenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(2,6-dichlorophenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(2,6-dichlorophenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid is CNc1nc(N)nc2cc(-c3c(Cl)cccc3Cl)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(2,6-dichlorophenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is WULCDUNNRPBKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N4.C2HF3O2/c1-19-14-9-6-5-8(7-12(9)20-15(18)21-14)13-10(16)3-2-4-11(13)17;3-2(4,5)1(6)7/h2-7H,1H3,(H3,18,19,20,21);(H,6,7).
What are the key properties of 7-(2,6-dichlorophenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid?
7-(2,6-dichlorophenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 433.22 g/mol, XLogP of 4.86, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dichlorophenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69077338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).