methyl 4-(2,5-dimethylanilino)quinazoline-2-carboxylate

C18H17N3O2 — CID 139207868

IUPACmethyl 4-(2,5-dimethylanilino)quinazoline-2-carboxylate
SMILESCOC(=O)c1nc(Nc2cc(C)ccc2C)c2ccccc2n1
InChIInChI=1S/C18H17N3O2/c1-11-8-9-12(2)15(10-11)20-16-13-6-4-5-7-14(13)19-17(21-16)18(22)23-3/h4-10H,1-3H3,(H,19,20,21)
InChIKeyNGGWQMZNXAHEPI-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.78
Rot. Bonds3

About methyl 4-(2,5-dimethylanilino)quinazoline-2-carboxylate

methyl 4-(2,5-dimethylanilino)quinazoline-2-carboxylate (PubChem CID 139207868) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl 4-(2,5-dimethylanilino)quinazoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,5-dimethylanilino)quinazoline-2-carboxylate
PubChem CID139207868
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Namemethyl 4-(2,5-dimethylanilino)quinazoline-2-carboxylate
SMILESCOC(=O)c1nc(Nc2cc(C)ccc2C)c2ccccc2n1
InChIInChI=1S/C18H17N3O2/c1-11-8-9-12(2)15(10-11)20-16-13-6-4-5-7-14(13)19-17(21-16)18(22)23-3/h4-10H,1-3H3,(H,19,20,21)
InChIKeyNGGWQMZNXAHEPI-UHFFFAOYSA-N
XLogP3.78
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2,4-dimethylanilino)quinazoline-2-carboxylate
CID 139207867
methyl 2-[4-(2,5-dimethylanilino)quinolin-2-yl]acetate
CID 110435426
ethyl 4-(4-chloro-2-methoxy-5-methylanilino)quinazoline-2-carboxylate
CID 20965956
ethyl 4-(2,5-dimethoxyanilino)quinazoline-2-carboxylate
CID 1192543
ethyl 4-(2,5-difluoroanilino)quinazoline-2-carboxylate
CID 46349613
ethyl 4-(4-methoxycarbonylanilino)quinazoline-2-carboxylate
CID 1192536
ethyl 4-(3-methoxycarbonylanilino)quinazoline-2-carboxylate
CID 1192533
ethyl 4-(3,5-dimethoxyanilino)quinazoline-2-carboxylate
CID 6615329
4-methyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid
CID 735192
methyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate
CID 1187533
ethyl 4-(2-hydroxy-5-nitroanilino)quinazoline-2-carboxylate
CID 3859104
methyl 2-[(2-chloroquinazolin-4-yl)amino]-4,5-dimethoxybenzoate
CID 134098397

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-dimethylanilino)quinazoline-2-carboxylate?
The IUPAC name of methyl 4-(2,5-dimethylanilino)quinazoline-2-carboxylate (CID 139207868) is methyl 4-(2,5-dimethylanilino)quinazoline-2-carboxylate.
What is the SMILES notation for methyl 4-(2,5-dimethylanilino)quinazoline-2-carboxylate?
The canonical SMILES for methyl 4-(2,5-dimethylanilino)quinazoline-2-carboxylate is COC(=O)c1nc(Nc2cc(C)ccc2C)c2ccccc2n1.
What is the InChIKey of methyl 4-(2,5-dimethylanilino)quinazoline-2-carboxylate?
The InChIKey is NGGWQMZNXAHEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-11-8-9-12(2)15(10-11)20-16-13-6-4-5-7-14(13)19-17(21-16)18(22)23-3/h4-10H,1-3H3,(H,19,20,21).
What are the key properties of methyl 4-(2,5-dimethylanilino)quinazoline-2-carboxylate?
methyl 4-(2,5-dimethylanilino)quinazoline-2-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-dimethylanilino)quinazoline-2-carboxylate is sourced from PubChem (CID 139207868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).