N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)-methyl-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-amine

C24H27IN4O3 — CID 143053334

IUPACN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)-methyl-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(I(C)c4cc(C(C)(C)C)on4)cc3)c2cc1OC
InChIInChI=1S/C24H27IN4O3/c1-24(2,3)21-13-22(29-32-21)25(4)15-7-9-16(10-8-15)28-23-17-11-19(30-5)20(31-6)12-18(17)26-14-27-23/h7-14H,1-6H3,(H,26,27,28)
InChIKeyPFPBOGQTPLGSLX-UHFFFAOYSA-N
MW546.41 g/mol
LogP5.85
Rot. Bonds6

About N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)-methyl-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-amine

N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)-methyl-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-amine (PubChem CID 143053334) has the molecular formula C24H27IN4O3 and a molecular weight of 546.41 g/mol. Its IUPAC name is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)-methyl-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)-methyl-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-amine
PubChem CID143053334
Molecular FormulaC24H27IN4O3
Molecular Weight546.41 g/mol
Exact Mass546.11
IUPAC NameN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)-methyl-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(I(C)c4cc(C(C)(C)C)on4)cc3)c2cc1OC
InChIInChI=1S/C24H27IN4O3/c1-24(2,3)21-13-22(29-32-21)25(4)15-7-9-16(10-8-15)28-23-17-11-19(30-5)20(31-6)12-18(17)26-14-27-23/h7-14H,1-6H3,(H,26,27,28)
InChIKeyPFPBOGQTPLGSLX-UHFFFAOYSA-N
XLogP5.85
TPSA82.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.41
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)-methyl-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-amine with MolForge

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Related Compounds

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]urea
CID 56658587
tert-butyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 171419898
(4-anilino-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate
CID 134271543
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 18770778
N-(4-benzylphenyl)-6,7-dimethoxyquinazolin-4-amine;methanamine
CID 145172254
N-(3-ethenylphenyl)-6,7-dimethoxyquinazolin-4-amine
CID 24936078
N-(1H-indazol-6-yl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 16876701
6,7-dimethoxy-N-(4-pyridazin-3-yloxyphenyl)quinazolin-4-amine
CID 122628730
6,7-dimethoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine;hydrochloride
CID 67698355
ethyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 54587267
[4-(1,2-benzoxazol-5-ylamino)-7-methoxyquinazolin-6-yl] acetate
CID 155004316
N-[4-(furan-2-ylmethoxy)phenyl]-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 67730150

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)-methyl-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-amine?
The IUPAC name of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)-methyl-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-amine (CID 143053334) is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)-methyl-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-amine.
What is the SMILES notation for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)-methyl-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-amine?
The canonical SMILES for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)-methyl-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-amine is COc1cc2ncnc(Nc3ccc(I(C)c4cc(C(C)(C)C)on4)cc3)c2cc1OC.
What is the InChIKey of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)-methyl-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-amine?
The InChIKey is PFPBOGQTPLGSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27IN4O3/c1-24(2,3)21-13-22(29-32-21)25(4)15-7-9-16(10-8-15)28-23-17-11-19(30-5)20(31-6)12-18(17)26-14-27-23/h7-14H,1-6H3,(H,26,27,28).
What are the key properties of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)-methyl-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-amine?
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)-methyl-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-amine has a molecular weight of 546.41 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)-methyl-λ3-iodanyl]phenyl]-6,7-dimethoxyquinazolin-4-amine is sourced from PubChem (CID 143053334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).