2-[[[(1S)-1-(4-bromophenyl)propyl]amino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one

C26H26BrN3O2 — CID 51565114

IUPAC2-[[[(1S)-1-(4-bromophenyl)propyl]amino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one
SMILESCCOc1ccc(-n2c(CN[C@@H](CC)c3ccc(Br)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H26BrN3O2/c1-3-23(18-9-11-19(27)12-10-18)28-17-25-29-24-8-6-5-7-22(24)26(31)30(25)20-13-15-21(16-14-20)32-4-2/h5-16,23,28H,3-4,17H2,1-2H3/t23-/m0/s1
InChIKeyIKZHWYHRZKMKSA-QHCPKHFHSA-N
MW492.42 g/mol
LogP5.79
Rot. Bonds8

About 2-[[[(1S)-1-(4-bromophenyl)propyl]amino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one

2-[[[(1S)-1-(4-bromophenyl)propyl]amino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one (PubChem CID 51565114) has the molecular formula C26H26BrN3O2 and a molecular weight of 492.42 g/mol. Its IUPAC name is 2-[[[(1S)-1-(4-bromophenyl)propyl]amino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[[(1S)-1-(4-bromophenyl)propyl]amino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one
PubChem CID51565114
Molecular FormulaC26H26BrN3O2
Molecular Weight492.42 g/mol
Exact Mass491.12
IUPAC Name2-[[[(1S)-1-(4-bromophenyl)propyl]amino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one
SMILESCCOc1ccc(-n2c(CN[C@@H](CC)c3ccc(Br)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H26BrN3O2/c1-3-23(18-9-11-19(27)12-10-18)28-17-25-29-24-8-6-5-7-22(24)26(31)30(25)20-13-15-21(16-14-20)32-4-2/h5-16,23,28H,3-4,17H2,1-2H3/t23-/m0/s1
InChIKeyIKZHWYHRZKMKSA-QHCPKHFHSA-N
XLogP5.79
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(3,4-diethoxyphenyl)ethylamino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 47010930
3-(4-ethoxyphenyl)-2-[[[1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]quinazolin-4-one;sulfuric acid
CID 47011223
2-[2-[[[(1R)-1-(4-bromophenyl)propyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide
CID 51565414
methyl 2-[[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate
CID 3557960
2-(1-bromoethyl)-3-(4-ethoxyphenyl)quinazolin-4-one
CID 58601638
2-amino-3-(4-ethoxyphenyl)quinazolin-4-one
CID 71652489
3-(4-ethoxyphenyl)-2-[(1S)-1-(methylamino)ethyl]quinazolin-4-one
CID 769872
[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-pentylazanium
CID 7201737
2-(butylaminomethyl)-3-(4-methoxyphenyl)quinazolin-4-one
CID 131874393
3-(4-ethoxyphenyl)-2-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]quinazolin-4-one
CID 51565432
3-(4-ethoxyphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one
CID 7857004
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2396679

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S)-1-(4-bromophenyl)propyl]amino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[[[(1S)-1-(4-bromophenyl)propyl]amino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one (CID 51565114) is 2-[[[(1S)-1-(4-bromophenyl)propyl]amino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[[[(1S)-1-(4-bromophenyl)propyl]amino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[[[(1S)-1-(4-bromophenyl)propyl]amino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one is CCOc1ccc(-n2c(CN[C@@H](CC)c3ccc(Br)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[[[(1S)-1-(4-bromophenyl)propyl]amino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one?
The InChIKey is IKZHWYHRZKMKSA-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26BrN3O2/c1-3-23(18-9-11-19(27)12-10-18)28-17-25-29-24-8-6-5-7-22(24)26(31)30(25)20-13-15-21(16-14-20)32-4-2/h5-16,23,28H,3-4,17H2,1-2H3/t23-/m0/s1.
What are the key properties of 2-[[[(1S)-1-(4-bromophenyl)propyl]amino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one?
2-[[[(1S)-1-(4-bromophenyl)propyl]amino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one has a molecular weight of 492.42 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S)-1-(4-bromophenyl)propyl]amino]methyl]-3-(4-ethoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 51565114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).