methyl 4-[methyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate

C18H14F3N3O2 — CID 172907338

IUPACmethyl 4-[methyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(N(C)c2nc(C(F)(F)F)nc3ccccc23)cc1
InChIInChI=1S/C18H14F3N3O2/c1-24(12-9-7-11(8-10-12)16(25)26-2)15-13-5-3-4-6-14(13)22-17(23-15)18(19,20)21/h3-10H,1-2H3
InChIKeySGFOUUGZFYRBJF-UHFFFAOYSA-N
MW361.32 g/mol
LogP4.20
Rot. Bonds3

About methyl 4-[methyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate

methyl 4-[methyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate (PubChem CID 172907338) has the molecular formula C18H14F3N3O2 and a molecular weight of 361.32 g/mol. Its IUPAC name is methyl 4-[methyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[methyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate
PubChem CID172907338
Molecular FormulaC18H14F3N3O2
Molecular Weight361.32 g/mol
Exact Mass361.10
IUPAC Namemethyl 4-[methyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(N(C)c2nc(C(F)(F)F)nc3ccccc23)cc1
InChIInChI=1S/C18H14F3N3O2/c1-24(12-9-7-11(8-10-12)16(25)26-2)15-13-5-3-4-6-14(13)22-17(23-15)18(19,20)21/h3-10H,1-2H3
InChIKeySGFOUUGZFYRBJF-UHFFFAOYSA-N
XLogP4.20
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-(4-morpholin-4-ylphenyl)-2-(trifluoromethyl)quinazolin-4-amine
CID 172907377
N-(4-methoxy-3-nitrophenyl)-N-methyl-2-(trifluoromethyl)quinazolin-4-amine
CID 172907359
methyl 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate
CID 71689070
N-ethyl-2-[methyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 154834814
2-[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]acetic acid
CID 21003236
methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
CID 11335546
methyl 6-[4-[methyl(quinazolin-4-yl)amino]phenoxy]pyridine-3-carboxylate
CID 122550232
methyl 5-[(1S)-1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]furan-2-carboxylate
CID 39067872
N-methyl-N-[4-[methyl-(2-methylquinazolin-4-yl)amino]phenyl]acetamide
CID 11638343
4-methyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid
CID 735192
2-N,4-N-dimethyl-4-N-(4-methylphenyl)quinazoline-2,4-diamine
CID 80798383
methyl 3-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]oxypropanoate
CID 71063625

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[methyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate (CID 172907338) is methyl 4-[methyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[methyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[methyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate is COC(=O)c1ccc(N(C)c2nc(C(F)(F)F)nc3ccccc23)cc1.
What is the InChIKey of methyl 4-[methyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate?
The InChIKey is SGFOUUGZFYRBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2/c1-24(12-9-7-11(8-10-12)16(25)26-2)15-13-5-3-4-6-14(13)22-17(23-15)18(19,20)21/h3-10H,1-2H3.
What are the key properties of methyl 4-[methyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate?
methyl 4-[methyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate has a molecular weight of 361.32 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate is sourced from PubChem (CID 172907338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).