2-[[[(1R)-1-(4-bromophenyl)propyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

C20H22BrN3O3 — CID 135964329

IUPAC2-[[[(1R)-1-(4-bromophenyl)propyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCC[C@@H](NCc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrN3O3/c1-4-15(12-5-7-13(21)8-6-12)22-11-19-23-16-10-18(27-3)17(26-2)9-14(16)20(25)24-19/h5-10,15,22H,4,11H2,1-3H3,(H,23,24,25)/t15-/m1/s1
InChIKeyRELHNTYDSWUANL-OAHLLOKOSA-N
MW432.32 g/mol
LogP3.94
Rot. Bonds7

About 2-[[[(1R)-1-(4-bromophenyl)propyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one

2-[[[(1R)-1-(4-bromophenyl)propyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135964329) has the molecular formula C20H22BrN3O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is 2-[[[(1R)-1-(4-bromophenyl)propyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[[(1R)-1-(4-bromophenyl)propyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135964329
Molecular FormulaC20H22BrN3O3
Molecular Weight432.32 g/mol
Exact Mass431.08
IUPAC Name2-[[[(1R)-1-(4-bromophenyl)propyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCC[C@@H](NCc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrN3O3/c1-4-15(12-5-7-13(21)8-6-12)22-11-19-23-16-10-18(27-3)17(26-2)9-14(16)20(25)24-19/h5-10,15,22H,4,11H2,1-3H3,(H,23,24,25)/t15-/m1/s1
InChIKeyRELHNTYDSWUANL-OAHLLOKOSA-N
XLogP3.94
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[[(1R)-1-(4-bromophenyl)propyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[[[(1R)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135964295
2-[[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135964332
6,7-dimethoxy-2-[[[(1R)-1-phenylethyl]amino]methyl]-3H-quinazolin-4-one
CID 135767367
2-[[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135809490
2-[[[1-(4-tert-butylphenyl)-2-methylpropyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135848624
2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135751347
2-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7-chloro-3H-quinazolin-4-one
CID 135912359
6-ethoxy-2-ethyl-7-methoxy-3H-quinazolin-4-one
CID 137010023
2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135519701
2-bromo-6,7-dimethoxy-3H-quinazolin-4-one
CID 163409774
2-[(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 166195570
2-(ethylamino)-6,7-dimethoxy-3H-quinazolin-4-one
CID 136951517

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R)-1-(4-bromophenyl)propyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[[[(1R)-1-(4-bromophenyl)propyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 135964329) is 2-[[[(1R)-1-(4-bromophenyl)propyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[[(1R)-1-(4-bromophenyl)propyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[[[(1R)-1-(4-bromophenyl)propyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is CC[C@@H](NCc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)c1ccc(Br)cc1.
What is the InChIKey of 2-[[[(1R)-1-(4-bromophenyl)propyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is RELHNTYDSWUANL-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22BrN3O3/c1-4-15(12-5-7-13(21)8-6-12)22-11-19-23-16-10-18(27-3)17(26-2)9-14(16)20(25)24-19/h5-10,15,22H,4,11H2,1-3H3,(H,23,24,25)/t15-/m1/s1.
What are the key properties of 2-[[[(1R)-1-(4-bromophenyl)propyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[[[(1R)-1-(4-bromophenyl)propyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 432.32 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R)-1-(4-bromophenyl)propyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135964329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).