[2-amino-4-(methylamino)quinazolin-6-yl]methyl 2-sulfooxybenzoate

C17H16N4O6S — CID 142867636

IUPAC[2-amino-4-(methylamino)quinazolin-6-yl]methyl 2-sulfooxybenzoate
SMILESCNc1nc(N)nc2ccc(COC(=O)c3ccccc3OS(=O)(=O)O)cc12
InChIInChI=1S/C17H16N4O6S/c1-19-15-12-8-10(6-7-13(12)20-17(18)21-15)9-26-16(22)11-4-2-3-5-14(11)27-28(23,24)25/h2-8H,9H2,1H3,(H,23,24,25)(H3,18,19,20,21)
InChIKeyIEDDYRDIHBGFNR-UHFFFAOYSA-N
MW404.40 g/mol
LogP1.79
Rot. Bonds6

About [2-amino-4-(methylamino)quinazolin-6-yl]methyl 2-sulfooxybenzoate

[2-amino-4-(methylamino)quinazolin-6-yl]methyl 2-sulfooxybenzoate (PubChem CID 142867636) has the molecular formula C17H16N4O6S and a molecular weight of 404.40 g/mol. Its IUPAC name is [2-amino-4-(methylamino)quinazolin-6-yl]methyl 2-sulfooxybenzoate.

Molecular Properties

Compound Name[2-amino-4-(methylamino)quinazolin-6-yl]methyl 2-sulfooxybenzoate
PubChem CID142867636
Molecular FormulaC17H16N4O6S
Molecular Weight404.40 g/mol
Exact Mass404.08
IUPAC Name[2-amino-4-(methylamino)quinazolin-6-yl]methyl 2-sulfooxybenzoate
SMILESCNc1nc(N)nc2ccc(COC(=O)c3ccccc3OS(=O)(=O)O)cc12
InChIInChI=1S/C17H16N4O6S/c1-19-15-12-8-10(6-7-13(12)20-17(18)21-15)9-26-16(22)11-4-2-3-5-14(11)27-28(23,24)25/h2-8H,9H2,1H3,(H,23,24,25)(H3,18,19,20,21)
InChIKeyIEDDYRDIHBGFNR-UHFFFAOYSA-N
XLogP1.79
TPSA153.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Benzyl 2,4-diaminoquinazoline-6-carboxylate
CID 487401
(2,4-Diaminoquinazolin-6-yl)methyl benzoate
CID 487402
(2,4-Diaminoquinazolin-6-yl)methyl 2,3,4-trimethoxybenzoate
CID 487407
(2,4-Diaminoquinazolin-6-yl)methyl 3,5-dimethoxybenzoate
CID 487466
(2,4-Diaminoquinazolin-6-yl)methyl 2,5-dimethoxybenzoate
CID 487467
4-[(2,4-Diaminoquinazolin-6-yl)methoxycarbonyl]benzoic acid
CID 487409
Ethyl 4-[(6-methylquinazolin-4-yl)amino]benzoate
CID 721015
(2,4-Diaminoquinazolin-6-yl)methyl 2-phenylbenzoate
CID 3008596
(2,4-Diaminoquinazolin-6-yl)methyl 3-iodobenzoate
CID 3008598
(2,4-Diaminoquinazolin-6-yl)methyl 3-phenylbenzoate
CID 3008599
(2,4-Diaminoquinazolin-6-yl)methyl 3,5-dimethylbenzoate
CID 3008601
(2,4-Diaminoquinazolin-6-yl)methyl 3-(2,6-dimethoxyphenyl)benzoate
CID 3008600

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(methylamino)quinazolin-6-yl]methyl 2-sulfooxybenzoate?
The IUPAC name of [2-amino-4-(methylamino)quinazolin-6-yl]methyl 2-sulfooxybenzoate (CID 142867636) is [2-amino-4-(methylamino)quinazolin-6-yl]methyl 2-sulfooxybenzoate.
What is the SMILES notation for [2-amino-4-(methylamino)quinazolin-6-yl]methyl 2-sulfooxybenzoate?
The canonical SMILES for [2-amino-4-(methylamino)quinazolin-6-yl]methyl 2-sulfooxybenzoate is CNc1nc(N)nc2ccc(COC(=O)c3ccccc3OS(=O)(=O)O)cc12.
What is the InChIKey of [2-amino-4-(methylamino)quinazolin-6-yl]methyl 2-sulfooxybenzoate?
The InChIKey is IEDDYRDIHBGFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O6S/c1-19-15-12-8-10(6-7-13(12)20-17(18)21-15)9-26-16(22)11-4-2-3-5-14(11)27-28(23,24)25/h2-8H,9H2,1H3,(H,23,24,25)(H3,18,19,20,21).
What are the key properties of [2-amino-4-(methylamino)quinazolin-6-yl]methyl 2-sulfooxybenzoate?
[2-amino-4-(methylamino)quinazolin-6-yl]methyl 2-sulfooxybenzoate has a molecular weight of 404.40 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(methylamino)quinazolin-6-yl]methyl 2-sulfooxybenzoate is sourced from PubChem (CID 142867636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).