N-[(2S)-2-(2-bromo-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3,4,5-trimethoxybenzamide

C25H24BrN3O6 — CID 1010260

IUPACN-[(2S)-2-(2-bromo-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1ccc(Br)c([C@H]2Nc3ccccc3C(=O)N2NC(=O)c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C25H24BrN3O6/c1-32-15-9-10-18(26)17(13-15)23-27-19-8-6-5-7-16(19)25(31)29(23)28-24(30)14-11-20(33-2)22(35-4)21(12-14)34-3/h5-13,23,27H,1-4H3,(H,28,30)/t23-/m0/s1
InChIKeyOJXGJOKVBIMNPZ-QHCPKHFHSA-N
MW542.39 g/mol
LogP4.39
Rot. Bonds7

About N-[(2S)-2-(2-bromo-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3,4,5-trimethoxybenzamide

N-[(2S)-2-(2-bromo-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3,4,5-trimethoxybenzamide (PubChem CID 1010260) has the molecular formula C25H24BrN3O6 and a molecular weight of 542.39 g/mol. Its IUPAC name is N-[(2S)-2-(2-bromo-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(2-bromo-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3,4,5-trimethoxybenzamide
PubChem CID1010260
Molecular FormulaC25H24BrN3O6
Molecular Weight542.39 g/mol
Exact Mass541.08
IUPAC NameN-[(2S)-2-(2-bromo-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1ccc(Br)c([C@H]2Nc3ccccc3C(=O)N2NC(=O)c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C25H24BrN3O6/c1-32-15-9-10-18(26)17(13-15)23-27-19-8-6-5-7-16(19)25(31)29(23)28-24(30)14-11-20(33-2)22(35-4)21(12-14)34-3/h5-13,23,27H,1-4H3,(H,28,30)/t23-/m0/s1
InChIKeyOJXGJOKVBIMNPZ-QHCPKHFHSA-N
XLogP4.39
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.39
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(5-ethoxy-2-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3,4,5-trimethoxybenzamide
CID 3487606
N-[6-chloro-2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3,4,5-trimethoxybenzamide
CID 18887181
N-[2-(4,5-dimethoxy-2-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
CID 3577709
3-bromo-N-[2-(4-hydroxy-3-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
CID 71741088
N-(1,3-dioxoisoindol-2-yl)-3,4,5-trimethoxybenzamide
CID 1008664
N-[2-(5-bromo-2-hydroxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide
CID 4258553
N-(2-ethyl-4-oxo-1,2-dihydroquinazolin-3-yl)-4-methoxybenzamide
CID 18887295
(2S)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1009267
N-[(2S)-6-bromo-2-(2-hydroxy-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 1009122
N-[(2S)-2-(2,5-dimethoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 1011087
N-[2-(2-hydroxy-5-methoxyphenyl)-6-iodo-4-oxo-1,2-dihydroquinazolin-3-yl]-4-prop-2-enoxybenzamide
CID 11837948
(2R)-2-(4-bromophenoxy)-N-[(2S)-2-(3,4-dimethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]propanamide
CID 98175383

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2-bromo-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(2S)-2-(2-bromo-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3,4,5-trimethoxybenzamide (CID 1010260) is N-[(2S)-2-(2-bromo-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(2S)-2-(2-bromo-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(2S)-2-(2-bromo-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3,4,5-trimethoxybenzamide is COc1ccc(Br)c([C@H]2Nc3ccccc3C(=O)N2NC(=O)c2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of N-[(2S)-2-(2-bromo-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is OJXGJOKVBIMNPZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24BrN3O6/c1-32-15-9-10-18(26)17(13-15)23-27-19-8-6-5-7-16(19)25(31)29(23)28-24(30)14-11-20(33-2)22(35-4)21(12-14)34-3/h5-13,23,27H,1-4H3,(H,28,30)/t23-/m0/s1.
What are the key properties of N-[(2S)-2-(2-bromo-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3,4,5-trimethoxybenzamide?
N-[(2S)-2-(2-bromo-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 542.39 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2-bromo-5-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 1010260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).