4-N-bromo-6-(3,4-dimethoxyphenyl)-4-N-phenylquinazoline-2,4-diamine

C22H19BrN4O2 — CID 87656575

IUPAC4-N-bromo-6-(3,4-dimethoxyphenyl)-4-N-phenylquinazoline-2,4-diamine
SMILESCOc1ccc(-c2ccc3nc(N)nc(N(Br)c4ccccc4)c3c2)cc1OC
InChIInChI=1S/C22H19BrN4O2/c1-28-19-11-9-15(13-20(19)29-2)14-8-10-18-17(12-14)21(26-22(24)25-18)27(23)16-6-4-3-5-7-16/h3-13H,1-2H3,(H2,24,25,26)
InChIKeyYGJBLXVCOBTRNM-UHFFFAOYSA-N
MW451.32 g/mol
LogP5.34
Rot. Bonds5

About 4-N-bromo-6-(3,4-dimethoxyphenyl)-4-N-phenylquinazoline-2,4-diamine

4-N-bromo-6-(3,4-dimethoxyphenyl)-4-N-phenylquinazoline-2,4-diamine (PubChem CID 87656575) has the molecular formula C22H19BrN4O2 and a molecular weight of 451.32 g/mol. Its IUPAC name is 4-N-bromo-6-(3,4-dimethoxyphenyl)-4-N-phenylquinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-bromo-6-(3,4-dimethoxyphenyl)-4-N-phenylquinazoline-2,4-diamine
PubChem CID87656575
Molecular FormulaC22H19BrN4O2
Molecular Weight451.32 g/mol
Exact Mass450.07
IUPAC Name4-N-bromo-6-(3,4-dimethoxyphenyl)-4-N-phenylquinazoline-2,4-diamine
SMILESCOc1ccc(-c2ccc3nc(N)nc(N(Br)c4ccccc4)c3c2)cc1OC
InChIInChI=1S/C22H19BrN4O2/c1-28-19-11-9-15(13-20(19)29-2)14-8-10-18-17(12-14)21(26-22(24)25-18)27(23)16-6-4-3-5-7-16/h3-13H,1-2H3,(H2,24,25,26)
InChIKeyYGJBLXVCOBTRNM-UHFFFAOYSA-N
XLogP5.34
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.32
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-bromo-6-[4-(methylamino)phenyl]-4-N-phenylquinazoline-2,4-diamine
CID 87658499
4-N-bromo-4-N-phenyl-6-pyridin-4-ylquinazoline-2,4-diamine
CID 87657042
4-N-bromo-6-(5-methylfuran-2-yl)-4-N-phenylquinazoline-2,4-diamine
CID 87658145
6-(3,4-dimethoxyphenyl)-4-phenylmethoxyquinazolin-2-amine
CID 24961708
4-N-bromo-6-(5-methylsulfanylthiophen-2-yl)-4-N-phenylquinazoline-2,4-diamine
CID 87656581
tert-butyl 4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate
CID 87656583
4-[4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]anilino]-4-oxobutanoic acid
CID 87656500
4-hydrazinyl-6-(3,4,5-trimethoxyphenyl)quinazolin-2-amine
CID 69016736
3-(3,4-dimethoxyphenyl)quinolin-2-amine
CID 1480774
6-(3,4-dimethoxyphenyl)-4-phenylquinazoline
CID 25054917
2-(3,4-dimethoxyphenyl)-N,N-dimethylquinazolin-4-amine
CID 132524311
6-chloro-4-[4-methoxy-3-(2-phenylethoxy)phenyl]quinazolin-2-amine
CID 15948809

Frequently Asked Questions

What is the IUPAC name of 4-N-bromo-6-(3,4-dimethoxyphenyl)-4-N-phenylquinazoline-2,4-diamine?
The IUPAC name of 4-N-bromo-6-(3,4-dimethoxyphenyl)-4-N-phenylquinazoline-2,4-diamine (CID 87656575) is 4-N-bromo-6-(3,4-dimethoxyphenyl)-4-N-phenylquinazoline-2,4-diamine.
What is the SMILES notation for 4-N-bromo-6-(3,4-dimethoxyphenyl)-4-N-phenylquinazoline-2,4-diamine?
The canonical SMILES for 4-N-bromo-6-(3,4-dimethoxyphenyl)-4-N-phenylquinazoline-2,4-diamine is COc1ccc(-c2ccc3nc(N)nc(N(Br)c4ccccc4)c3c2)cc1OC.
What is the InChIKey of 4-N-bromo-6-(3,4-dimethoxyphenyl)-4-N-phenylquinazoline-2,4-diamine?
The InChIKey is YGJBLXVCOBTRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O2/c1-28-19-11-9-15(13-20(19)29-2)14-8-10-18-17(12-14)21(26-22(24)25-18)27(23)16-6-4-3-5-7-16/h3-13H,1-2H3,(H2,24,25,26).
What are the key properties of 4-N-bromo-6-(3,4-dimethoxyphenyl)-4-N-phenylquinazoline-2,4-diamine?
4-N-bromo-6-(3,4-dimethoxyphenyl)-4-N-phenylquinazoline-2,4-diamine has a molecular weight of 451.32 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-bromo-6-(3,4-dimethoxyphenyl)-4-N-phenylquinazoline-2,4-diamine is sourced from PubChem (CID 87656575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).