4-N-methyl-7-(2-methyl-6-nitrophenyl)quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid

C18H16F3N5O4 — CID 11495512

IUPAC4-N-methyl-7-(2-methyl-6-nitrophenyl)quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCNc1nc(N)nc2cc(-c3c(C)cccc3[N+](=O)[O-])ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15N5O2.C2HF3O2/c1-9-4-3-5-13(21(22)23)14(9)10-6-7-11-12(8-10)19-16(17)20-15(11)18-2;3-2(4,5)1(6)7/h3-8H,1-2H3,(H3,17,18,19,20);(H,6,7)
InChIKeyILXHGSPGMVUFNG-UHFFFAOYSA-N
MW423.35 g/mol
LogP3.77
Rot. Bonds3

About 4-N-methyl-7-(2-methyl-6-nitrophenyl)quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid

4-N-methyl-7-(2-methyl-6-nitrophenyl)quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 11495512) has the molecular formula C18H16F3N5O4 and a molecular weight of 423.35 g/mol. Its IUPAC name is 4-N-methyl-7-(2-methyl-6-nitrophenyl)quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-N-methyl-7-(2-methyl-6-nitrophenyl)quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID11495512
Molecular FormulaC18H16F3N5O4
Molecular Weight423.35 g/mol
Exact Mass423.12
IUPAC Name4-N-methyl-7-(2-methyl-6-nitrophenyl)quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCNc1nc(N)nc2cc(-c3c(C)cccc3[N+](=O)[O-])ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15N5O2.C2HF3O2/c1-9-4-3-5-13(21(22)23)14(9)10-6-7-11-12(8-10)19-16(17)20-15(11)18-2;3-2(4,5)1(6)7/h3-8H,1-2H3,(H3,17,18,19,20);(H,6,7)
InChIKeyILXHGSPGMVUFNG-UHFFFAOYSA-N
XLogP3.77
TPSA144.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-(2,6-dichlorophenyl)-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid
CID 69077338
7-[2-ethoxy-6-(trifluoromethyl)phenyl]-4-N-methylquinazoline-2,4-diamine;2,2,2-trifluoroacetic acid
CID 87685702
7-[2,6-bis(methylsulfanyl)phenyl]-4-N-methylquinazoline-2,4-diamine
CID 11674568
1-methyl-3-nitro-2-phenylbenzene
CID 12733092
4-N-methyl-7-phenyl-6-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 68766237
2-(4-chlorophenyl)-1-methyl-3-nitrobenzene
CID 139898701
2-nitroaniline;2,2,2-trifluoroacetic acid
CID 141456487
2-[2-amino-4-(methylamino)quinazolin-7-yl]-N-methylbenzenesulfonamide
CID 11493918
7-[2-(3-fluorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 15983349
4-(2,6-dinitrophenyl)benzoic acid
CID 150181338
3,3,3-trifluoro-2-[(2-methyl-6-nitrophenoxy)methyl]propanoic acid
CID 103372373
4-(difluoromethyl)-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid
CID 103198972

Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-7-(2-methyl-6-nitrophenyl)quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-N-methyl-7-(2-methyl-6-nitrophenyl)quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid (CID 11495512) is 4-N-methyl-7-(2-methyl-6-nitrophenyl)quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-N-methyl-7-(2-methyl-6-nitrophenyl)quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-N-methyl-7-(2-methyl-6-nitrophenyl)quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid is CNc1nc(N)nc2cc(-c3c(C)cccc3[N+](=O)[O-])ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-N-methyl-7-(2-methyl-6-nitrophenyl)quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is ILXHGSPGMVUFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2.C2HF3O2/c1-9-4-3-5-13(21(22)23)14(9)10-6-7-11-12(8-10)19-16(17)20-15(11)18-2;3-2(4,5)1(6)7/h3-8H,1-2H3,(H3,17,18,19,20);(H,6,7).
What are the key properties of 4-N-methyl-7-(2-methyl-6-nitrophenyl)quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid?
4-N-methyl-7-(2-methyl-6-nitrophenyl)quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 423.35 g/mol, XLogP of 3.77, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-7-(2-methyl-6-nitrophenyl)quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11495512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).