6-bromo-N-propan-2-ylquinazolin-4-amine;6-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-N-propan-2-ylquinazolin-4-amine

C29H32BrN7OS — CID 158619532

IUPAC6-bromo-N-propan-2-ylquinazolin-4-amine;6-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-N-propan-2-ylquinazolin-4-amine
SMILESCC(C)Nc1ncnc2ccc(Br)cc12.CC(C)Nc1ncnc2ccc(N=[S@@](C)(=O)c3ccccc3)cc12
InChIInChI=1S/C18H20N4OS.C11H12BrN3/c1-13(2)21-18-16-11-14(9-10-17(16)19-12-20-18)22-24(3,23)15-7-5-4-6-8-15;1-7(2)15-11-9-5-8(12)3-4-10(9)13-6-14-11/h4-13H,1-3H3,(H,19,20,21);3-7H,1-2H3,(H,13,14,15)/t24-;/m0./s1
InChIKeyHXVBLYIURQXSGQ-JIDHJSLPSA-N
MW606.59 g/mol
LogP7.45
Rot. Bonds6

About 6-bromo-N-propan-2-ylquinazolin-4-amine;6-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-N-propan-2-ylquinazolin-4-amine

6-bromo-N-propan-2-ylquinazolin-4-amine;6-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-N-propan-2-ylquinazolin-4-amine (PubChem CID 158619532) has the molecular formula C29H32BrN7OS and a molecular weight of 606.59 g/mol. Its IUPAC name is 6-bromo-N-propan-2-ylquinazolin-4-amine;6-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-N-propan-2-ylquinazolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-propan-2-ylquinazolin-4-amine;6-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-N-propan-2-ylquinazolin-4-amine
PubChem CID158619532
Molecular FormulaC29H32BrN7OS
Molecular Weight606.59 g/mol
Exact Mass605.16
IUPAC Name6-bromo-N-propan-2-ylquinazolin-4-amine;6-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-N-propan-2-ylquinazolin-4-amine
SMILESCC(C)Nc1ncnc2ccc(Br)cc12.CC(C)Nc1ncnc2ccc(N=[S@@](C)(=O)c3ccccc3)cc12
InChIInChI=1S/C18H20N4OS.C11H12BrN3/c1-13(2)21-18-16-11-14(9-10-17(16)19-12-20-18)22-24(3,23)15-7-5-4-6-8-15;1-7(2)15-11-9-5-8(12)3-4-10(9)13-6-14-11/h4-13H,1-3H3,(H,19,20,21);3-7H,1-2H3,(H,13,14,15)/t24-;/m0./s1
InChIKeyHXVBLYIURQXSGQ-JIDHJSLPSA-N
XLogP7.45
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.59
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-bromo-N-propan-2-ylquinazolin-4-amine;6-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-N-propan-2-ylquinazolin-4-amine with MolForge

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Related Compounds

1-Benzyl-3-[4-(4-bromoanilino)quinazolin-6-yl]thiourea
CID 137634462
6-bromo-N-[4-[[(E)-2-(4-bromophenyl)ethenyl]sulfonylmethyl]phenyl]quinazolin-4-amine
CID 44375241
6-Bromo-4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]quinazoline
CID 22031574
6-Bromo-4-[4-(3-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]quinazoline
CID 22032412
N-[2-(3-bromo-4-fluorophenyl)ethyl]-6-methylsulfonylquinazolin-4-amine
CID 133534596
N-[(3-bromo-5-fluorophenyl)methyl]-6-methylsulfonylquinazolin-4-amine
CID 133534743
N-[2-(5-bromo-2-fluorophenyl)ethyl]-6-methylsulfonylquinazolin-4-amine
CID 133535430
6-bromo-N-(4-(piperidin-1-yl)phenyl)quinazolin-4-amine
CID 1189449
4-[2-(4-Bromophenylthio)ethyl]aminoquinazoline
CID 12928950
6-bromo-N-[4-(3-bromophenyl)sulfanylbutyl]quinazolin-4-amine
CID 20545336
6-bromo-N-[1-(4-iodophenyl)sulfanylpropan-2-yl]quinazolin-4-amine
CID 20545368
6-bromo-N-(1-phenylsulfanylpropan-2-yl)quinazolin-4-amine
CID 20545417

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-propan-2-ylquinazolin-4-amine;6-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-N-propan-2-ylquinazolin-4-amine?
The IUPAC name of 6-bromo-N-propan-2-ylquinazolin-4-amine;6-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-N-propan-2-ylquinazolin-4-amine (CID 158619532) is 6-bromo-N-propan-2-ylquinazolin-4-amine;6-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-N-propan-2-ylquinazolin-4-amine.
What is the SMILES notation for 6-bromo-N-propan-2-ylquinazolin-4-amine;6-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-N-propan-2-ylquinazolin-4-amine?
The canonical SMILES for 6-bromo-N-propan-2-ylquinazolin-4-amine;6-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-N-propan-2-ylquinazolin-4-amine is CC(C)Nc1ncnc2ccc(Br)cc12.CC(C)Nc1ncnc2ccc(N=[S@@](C)(=O)c3ccccc3)cc12.
What is the InChIKey of 6-bromo-N-propan-2-ylquinazolin-4-amine;6-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-N-propan-2-ylquinazolin-4-amine?
The InChIKey is HXVBLYIURQXSGQ-JIDHJSLPSA-N. The full InChI is InChI=1S/C18H20N4OS.C11H12BrN3/c1-13(2)21-18-16-11-14(9-10-17(16)19-12-20-18)22-24(3,23)15-7-5-4-6-8-15;1-7(2)15-11-9-5-8(12)3-4-10(9)13-6-14-11/h4-13H,1-3H3,(H,19,20,21);3-7H,1-2H3,(H,13,14,15)/t24-;/m0./s1.
What are the key properties of 6-bromo-N-propan-2-ylquinazolin-4-amine;6-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-N-propan-2-ylquinazolin-4-amine?
6-bromo-N-propan-2-ylquinazolin-4-amine;6-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-N-propan-2-ylquinazolin-4-amine has a molecular weight of 606.59 g/mol, XLogP of 7.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-propan-2-ylquinazolin-4-amine;6-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]-N-propan-2-ylquinazolin-4-amine is sourced from PubChem (CID 158619532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).