2-[[2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]acetic acid

C18H16N4O4 — CID 91963954

IUPAC2-[[2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]acetic acid
SMILESCOC(=O)c1ccc(Nc2nc(NCC(=O)O)c3ccccc3n2)cc1
InChIInChI=1S/C18H16N4O4/c1-26-17(25)11-6-8-12(9-7-11)20-18-21-14-5-3-2-4-13(14)16(22-18)19-10-15(23)24/h2-9H,10H2,1H3,(H,23,24)(H2,19,20,21,22)
InChIKeyXCLVWMWGWVEZPA-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.66
Rot. Bonds6

About 2-[[2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]acetic acid

2-[[2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]acetic acid (PubChem CID 91963954) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 2-[[2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]acetic acid
PubChem CID91963954
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name2-[[2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]acetic acid
SMILESCOC(=O)c1ccc(Nc2nc(NCC(=O)O)c3ccccc3n2)cc1
InChIInChI=1S/C18H16N4O4/c1-26-17(25)11-6-8-12(9-7-11)20-18-21-14-5-3-2-4-13(14)16(22-18)19-10-15(23)24/h2-9H,10H2,1H3,(H,23,24)(H2,19,20,21,22)
InChIKeyXCLVWMWGWVEZPA-UHFFFAOYSA-N
XLogP2.66
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[[4-(propylamino)quinazolin-2-yl]amino]benzoate
CID 91966196
methyl 4-[[4-(furan-2-ylmethylamino)quinazolin-2-yl]amino]benzoate
CID 11689305
methyl 4-[[4-[(4-methylphenyl)methylamino]quinazolin-2-yl]amino]benzoate
CID 71690791
2-[[2-[4-(diethylamino)anilino]quinazolin-4-yl]amino]acetic acid
CID 91963933
methyl 4-[(4-phenylquinazolin-2-yl)amino]benzoate
CID 4547091
2-[[2-(3-acetamidoanilino)quinazolin-4-yl]amino]acetic acid
CID 91963942
1-[4-[[4-(3-hydroxypropylamino)quinazolin-2-yl]amino]phenyl]ethanone;hydrochloride
CID 52996217
methyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate
CID 1183964
methyl 3-[[4-(4-methylanilino)quinazolin-2-yl]amino]benzoate
CID 71690613
ethyl 4-(4-methoxycarbonylanilino)quinazoline-2-carboxylate
CID 1192536
methyl 4-[[6-chloro-2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]benzoate
CID 91359688
methyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate
CID 1187533

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]acetic acid?
The IUPAC name of 2-[[2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]acetic acid (CID 91963954) is 2-[[2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]acetic acid?
The canonical SMILES for 2-[[2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]acetic acid is COC(=O)c1ccc(Nc2nc(NCC(=O)O)c3ccccc3n2)cc1.
What is the InChIKey of 2-[[2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]acetic acid?
The InChIKey is XCLVWMWGWVEZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-26-17(25)11-6-8-12(9-7-11)20-18-21-14-5-3-2-4-13(14)16(22-18)19-10-15(23)24/h2-9H,10H2,1H3,(H,23,24)(H2,19,20,21,22).
What are the key properties of 2-[[2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]acetic acid?
2-[[2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]acetic acid has a molecular weight of 352.35 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxycarbonylanilino)quinazolin-4-yl]amino]acetic acid is sourced from PubChem (CID 91963954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).