methyl 2-(2,4-diaminoquinazolin-6-yl)-3-iodobenzoate

C16H13IN4O2 — CID 91231558

IUPACmethyl 2-(2,4-diaminoquinazolin-6-yl)-3-iodobenzoate
SMILESCOC(=O)c1cccc(I)c1-c1ccc2nc(N)nc(N)c2c1
InChIInChI=1S/C16H13IN4O2/c1-23-15(22)9-3-2-4-11(17)13(9)8-5-6-12-10(7-8)14(18)21-16(19)20-12/h2-7H,1H3,(H4,18,19,20,21)
InChIKeyVNNKHPKQCMKCRC-UHFFFAOYSA-N
MW420.21 g/mol
LogP2.85
Rot. Bonds2

About methyl 2-(2,4-diaminoquinazolin-6-yl)-3-iodobenzoate

methyl 2-(2,4-diaminoquinazolin-6-yl)-3-iodobenzoate (PubChem CID 91231558) has the molecular formula C16H13IN4O2 and a molecular weight of 420.21 g/mol. Its IUPAC name is methyl 2-(2,4-diaminoquinazolin-6-yl)-3-iodobenzoate.

Molecular Properties

Compound Namemethyl 2-(2,4-diaminoquinazolin-6-yl)-3-iodobenzoate
PubChem CID91231558
Molecular FormulaC16H13IN4O2
Molecular Weight420.21 g/mol
Exact Mass420.01
IUPAC Namemethyl 2-(2,4-diaminoquinazolin-6-yl)-3-iodobenzoate
SMILESCOC(=O)c1cccc(I)c1-c1ccc2nc(N)nc(N)c2c1
InChIInChI=1S/C16H13IN4O2/c1-23-15(22)9-3-2-4-11(17)13(9)8-5-6-12-10(7-8)14(18)21-16(19)20-12/h2-7H,1H3,(H4,18,19,20,21)
InChIKeyVNNKHPKQCMKCRC-UHFFFAOYSA-N
XLogP2.85
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.21
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2,4-diaminoquinazolin-6-yl)-3-phenylbenzoate
CID 91440929
methyl 2-amino-4-phenylquinazoline-5-carboxylate
CID 174554853
methyl 3-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate
CID 169398246
dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate
CID 11404679
methyl 2-(3,5-dichlorophenyl)-3-fluorobenzoate
CID 134623804
methyl 4-amino-6-phenylquinoline-3-carboxylate
CID 102614814
methyl 3-[4-(6-amino-3,5-dimethylpyrazin-2-yl)phenyl]benzoate
CID 70992018
(3,4,5-trimethoxyphenyl) 2,4-diaminoquinazoline-6-carboxylate
CID 69175927
methyl 2-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate
CID 68916021
methyl acridine-1-carboxylate
CID 54560619
methyl 2-amino-6-fluoroquinoline-4-carboxylate
CID 84623443
methyl 2-amino-3,5-dimethylquinoline-6-carboxylate
CID 156830913

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4-diaminoquinazolin-6-yl)-3-iodobenzoate?
The IUPAC name of methyl 2-(2,4-diaminoquinazolin-6-yl)-3-iodobenzoate (CID 91231558) is methyl 2-(2,4-diaminoquinazolin-6-yl)-3-iodobenzoate.
What is the SMILES notation for methyl 2-(2,4-diaminoquinazolin-6-yl)-3-iodobenzoate?
The canonical SMILES for methyl 2-(2,4-diaminoquinazolin-6-yl)-3-iodobenzoate is COC(=O)c1cccc(I)c1-c1ccc2nc(N)nc(N)c2c1.
What is the InChIKey of methyl 2-(2,4-diaminoquinazolin-6-yl)-3-iodobenzoate?
The InChIKey is VNNKHPKQCMKCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IN4O2/c1-23-15(22)9-3-2-4-11(17)13(9)8-5-6-12-10(7-8)14(18)21-16(19)20-12/h2-7H,1H3,(H4,18,19,20,21).
What are the key properties of methyl 2-(2,4-diaminoquinazolin-6-yl)-3-iodobenzoate?
methyl 2-(2,4-diaminoquinazolin-6-yl)-3-iodobenzoate has a molecular weight of 420.21 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4-diaminoquinazolin-6-yl)-3-iodobenzoate is sourced from PubChem (CID 91231558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).