4-N-(3-bromophenyl)-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinazoline-2,4-diamine

C24H25BrN6O — CID 69013791

IUPAC4-N-(3-bromophenyl)-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinazoline-2,4-diamine
SMILESCN(C)CCCOc1ccc(-c2ccc3nc(N)nc(Nc4cccc(Br)c4)c3c2)cn1
InChIInChI=1S/C24H25BrN6O/c1-31(2)11-4-12-32-22-10-8-17(15-27-22)16-7-9-21-20(13-16)23(30-24(26)29-21)28-19-6-3-5-18(25)14-19/h3,5-10,13-15H,4,11-12H2,1-2H3,(H3,26,28,29,30)
InChIKeyNANGANUTLFQITH-UHFFFAOYSA-N
MW493.41 g/mol
LogP5.11
Rot. Bonds8

About 4-N-(3-bromophenyl)-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinazoline-2,4-diamine

4-N-(3-bromophenyl)-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinazoline-2,4-diamine (PubChem CID 69013791) has the molecular formula C24H25BrN6O and a molecular weight of 493.41 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinazoline-2,4-diamine
PubChem CID69013791
Molecular FormulaC24H25BrN6O
Molecular Weight493.41 g/mol
Exact Mass492.13
IUPAC Name4-N-(3-bromophenyl)-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinazoline-2,4-diamine
SMILESCN(C)CCCOc1ccc(-c2ccc3nc(N)nc(Nc4cccc(Br)c4)c3c2)cn1
InChIInChI=1S/C24H25BrN6O/c1-31(2)11-4-12-32-22-10-8-17(15-27-22)16-7-9-21-20(13-16)23(30-24(26)29-21)28-19-6-3-5-18(25)14-19/h3,5-10,13-15H,4,11-12H2,1-2H3,(H3,26,28,29,30)
InChIKeyNANGANUTLFQITH-UHFFFAOYSA-N
XLogP5.11
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.41
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N-(3-bromophenyl)-6-(6-fluoro-3-pyridinyl)quinazoline-2,4-diamine
CID 69014089
4-N-(3-bromophenyl)-6-(4-butylphenyl)quinazoline-2,4-diamine
CID 69013542
N-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]phenyl]-N-methylformamide
CID 87658081
4-N-(3-bromophenyl)-6-[2-(dimethylamino)phenyl]quinazoline-2,4-diamine
CID 69015346
3-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]-N,N-diethylbenzamide
CID 69017846
6-(2-amino-5-methylphenyl)-4-N-(3-bromophenyl)quinazoline-2,4-diamine
CID 69013442
tert-butyl 4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]pyrazole-1-carboxylate
CID 69014084
4-N-(3-bromophenyl)-6-[4-(oxan-2-yloxy)phenyl]quinazoline-2,4-diamine
CID 69017284
tert-butyl 2-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]benzoate
CID 69013932
1-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]ethanone
CID 126469961
[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone
CID 69015649
6-bromo-4-[3-(dimethylamino)propoxy]quinolin-3-amine
CID 61102494

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinazoline-2,4-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinazoline-2,4-diamine (CID 69013791) is 4-N-(3-bromophenyl)-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinazoline-2,4-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinazoline-2,4-diamine is CN(C)CCCOc1ccc(-c2ccc3nc(N)nc(Nc4cccc(Br)c4)c3c2)cn1.
What is the InChIKey of 4-N-(3-bromophenyl)-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinazoline-2,4-diamine?
The InChIKey is NANGANUTLFQITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN6O/c1-31(2)11-4-12-32-22-10-8-17(15-27-22)16-7-9-21-20(13-16)23(30-24(26)29-21)28-19-6-3-5-18(25)14-19/h3,5-10,13-15H,4,11-12H2,1-2H3,(H3,26,28,29,30).
What are the key properties of 4-N-(3-bromophenyl)-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinazoline-2,4-diamine?
4-N-(3-bromophenyl)-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinazoline-2,4-diamine has a molecular weight of 493.41 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]quinazoline-2,4-diamine is sourced from PubChem (CID 69013791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).