6-bromo-2-morpholin-4-yl-N-(4-nitrophenyl)quinazolin-4-amine

C18H16BrN5O3 — CID 12620527

IUPAC6-bromo-2-morpholin-4-yl-N-(4-nitrophenyl)quinazolin-4-amine
SMILESO=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)nc3ccc(Br)cc23)cc1
InChIInChI=1S/C18H16BrN5O3/c19-12-1-6-16-15(11-12)17(20-13-2-4-14(5-3-13)24(25)26)22-18(21-16)23-7-9-27-10-8-23/h1-6,11H,7-10H2,(H,20,21,22)
InChIKeyQJQSOFKLEXFXOO-UHFFFAOYSA-N
MW430.26 g/mol
LogP3.88
Rot. Bonds4

About 6-bromo-2-morpholin-4-yl-N-(4-nitrophenyl)quinazolin-4-amine

6-bromo-2-morpholin-4-yl-N-(4-nitrophenyl)quinazolin-4-amine (PubChem CID 12620527) has the molecular formula C18H16BrN5O3 and a molecular weight of 430.26 g/mol. Its IUPAC name is 6-bromo-2-morpholin-4-yl-N-(4-nitrophenyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-bromo-2-morpholin-4-yl-N-(4-nitrophenyl)quinazolin-4-amine
PubChem CID12620527
Molecular FormulaC18H16BrN5O3
Molecular Weight430.26 g/mol
Exact Mass429.04
IUPAC Name6-bromo-2-morpholin-4-yl-N-(4-nitrophenyl)quinazolin-4-amine
SMILESO=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)nc3ccc(Br)cc23)cc1
InChIInChI=1S/C18H16BrN5O3/c19-12-1-6-16-15(11-12)17(20-13-2-4-14(5-3-13)24(25)26)22-18(21-16)23-7-9-27-10-8-23/h1-6,11H,7-10H2,(H,20,21,22)
InChIKeyQJQSOFKLEXFXOO-UHFFFAOYSA-N
XLogP3.88
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,6-dimorpholin-4-yl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
CID 129216917
2-N-[(E)-(3-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 56696120
6,7-dimethoxy-2-morpholin-4-yl-N-phenylquinazolin-4-amine
CID 71738609
4-(5-bromo-2-nitrophenyl)morpholine
CID 71651965
4-N-(4-methoxyphenyl)-2-morpholin-4-yl-5-nitropyrimidine-4,6-diamine
CID 3286273
2-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol
CID 135416266
4-bromo-2-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135479387
N-(4-nitrophenyl)-N'-(2-pyrrolidin-1-ylquinazolin-4-yl)ethane-1,2-diamine
CID 2956962
4-N-(3-bromophenyl)-2-N-[(2-methoxy-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 4989417
2-[[[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 3562048
2-[(E)-[[4-(4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135416283
2-bromo-6-[(Z)-[[4-(3-bromoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135479392

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-morpholin-4-yl-N-(4-nitrophenyl)quinazolin-4-amine?
The IUPAC name of 6-bromo-2-morpholin-4-yl-N-(4-nitrophenyl)quinazolin-4-amine (CID 12620527) is 6-bromo-2-morpholin-4-yl-N-(4-nitrophenyl)quinazolin-4-amine.
What is the SMILES notation for 6-bromo-2-morpholin-4-yl-N-(4-nitrophenyl)quinazolin-4-amine?
The canonical SMILES for 6-bromo-2-morpholin-4-yl-N-(4-nitrophenyl)quinazolin-4-amine is O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)nc3ccc(Br)cc23)cc1.
What is the InChIKey of 6-bromo-2-morpholin-4-yl-N-(4-nitrophenyl)quinazolin-4-amine?
The InChIKey is QJQSOFKLEXFXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O3/c19-12-1-6-16-15(11-12)17(20-13-2-4-14(5-3-13)24(25)26)22-18(21-16)23-7-9-27-10-8-23/h1-6,11H,7-10H2,(H,20,21,22).
What are the key properties of 6-bromo-2-morpholin-4-yl-N-(4-nitrophenyl)quinazolin-4-amine?
6-bromo-2-morpholin-4-yl-N-(4-nitrophenyl)quinazolin-4-amine has a molecular weight of 430.26 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-morpholin-4-yl-N-(4-nitrophenyl)quinazolin-4-amine is sourced from PubChem (CID 12620527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).