7-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-6-bromo-N-cyclopropylquinazolin-4-amine

C19H19BrN4O2S — CID 90882771

IUPAC7-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-6-bromo-N-cyclopropylquinazolin-4-amine
SMILESC=S(N)(=O)c1cccc(COc2cc3ncnc(NC4CC4)c3cc2Br)c1
InChIInChI=1S/C19H19BrN4O2S/c1-27(21,25)14-4-2-3-12(7-14)10-26-18-9-17-15(8-16(18)20)19(23-11-22-17)24-13-5-6-13/h2-4,7-9,11,13H,1,5-6,10H2,(H2,21,25)(H,22,23,24)
InChIKeyKWAXBZRQAGPSPO-UHFFFAOYSA-N
MW447.36 g/mol
LogP3.49
Rot. Bonds6

About 7-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-6-bromo-N-cyclopropylquinazolin-4-amine

7-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-6-bromo-N-cyclopropylquinazolin-4-amine (PubChem CID 90882771) has the molecular formula C19H19BrN4O2S and a molecular weight of 447.36 g/mol. Its IUPAC name is 7-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-6-bromo-N-cyclopropylquinazolin-4-amine.

Molecular Properties

Compound Name7-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-6-bromo-N-cyclopropylquinazolin-4-amine
PubChem CID90882771
Molecular FormulaC19H19BrN4O2S
Molecular Weight447.36 g/mol
Exact Mass446.04
IUPAC Name7-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-6-bromo-N-cyclopropylquinazolin-4-amine
SMILESC=S(N)(=O)c1cccc(COc2cc3ncnc(NC4CC4)c3cc2Br)c1
InChIInChI=1S/C19H19BrN4O2S/c1-27(21,25)14-4-2-3-12(7-14)10-26-18-9-17-15(8-16(18)20)19(23-11-22-17)24-13-5-6-13/h2-4,7-9,11,13H,1,5-6,10H2,(H2,21,25)(H,22,23,24)
InChIKeyKWAXBZRQAGPSPO-UHFFFAOYSA-N
XLogP3.49
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-6-bromo-N-cyclopropylquinazolin-4-amine with MolForge

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Related Compounds

7-[[3-(amino-ethylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-N-cyclopropyl-6-methoxyquinazolin-4-amine
CID 91567277
ethyl N-[[3-[[6-bromo-4-(2-hydroxyethylamino)quinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
CID 90847692
CID 87287293
CID 87287293
6-methyl-7-[(3-methylsulfonylphenyl)methoxy]-N-propan-2-ylquinazolin-4-amine
CID 90871779
7-N-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-4-N-propan-2-ylquinazoline-4,7-diamine
CID 91424513
N-[7-[[3-(ethylsulfonimidoyl)phenyl]methoxy]-6-methoxyquinazolin-4-yl]-2H-1,3-oxazol-3-amine
CID 87280710
N-(1-benzylsulfonylpiperidin-4-yl)-6-methylquinazolin-4-amine
CID 133306585
N-(1-benzylpiperidin-4-yl)-6,7-dimethoxyquinazolin-4-amine
CID 2808856
N-cyclopropyl-2-[3-[4-(cyclopropylamino)-7-methylquinazolin-6-yl]phenyl]ethanesulfonamide
CID 68944161
6-[3-(anilinomethyl)phenyl]-N-cyclopropylquinazolin-4-amine
CID 68942507
6-(methoxymethyl)-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine
CID 118475288
ethyl N-[[3-[[4-(3-cyanoanilino)-6-methoxyquinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
CID 90990151

Frequently Asked Questions

What is the IUPAC name of 7-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-6-bromo-N-cyclopropylquinazolin-4-amine?
The IUPAC name of 7-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-6-bromo-N-cyclopropylquinazolin-4-amine (CID 90882771) is 7-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-6-bromo-N-cyclopropylquinazolin-4-amine.
What is the SMILES notation for 7-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-6-bromo-N-cyclopropylquinazolin-4-amine?
The canonical SMILES for 7-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-6-bromo-N-cyclopropylquinazolin-4-amine is C=S(N)(=O)c1cccc(COc2cc3ncnc(NC4CC4)c3cc2Br)c1.
What is the InChIKey of 7-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-6-bromo-N-cyclopropylquinazolin-4-amine?
The InChIKey is KWAXBZRQAGPSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O2S/c1-27(21,25)14-4-2-3-12(7-14)10-26-18-9-17-15(8-16(18)20)19(23-11-22-17)24-13-5-6-13/h2-4,7-9,11,13H,1,5-6,10H2,(H2,21,25)(H,22,23,24).
What are the key properties of 7-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-6-bromo-N-cyclopropylquinazolin-4-amine?
7-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-6-bromo-N-cyclopropylquinazolin-4-amine has a molecular weight of 447.36 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-6-bromo-N-cyclopropylquinazolin-4-amine is sourced from PubChem (CID 90882771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).