1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-bromophenyl)-1-methylurea

C26H24Br2N4O4 — CID 42722084

IUPAC1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-bromophenyl)-1-methylurea
SMILESCOc1cc(OC)c(Br)c(-n2c(C(C)N(C)C(=O)Nc3ccc(Br)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C26H24Br2N4O4/c1-15(31(2)26(34)29-17-11-9-16(27)10-12-17)24-30-20-8-6-5-7-19(20)25(33)32(24)21-13-18(35-3)14-22(36-4)23(21)28/h5-15H,1-4H3,(H,29,34)
InChIKeyYESIVNLJEYBVRA-UHFFFAOYSA-N
MW616.31 g/mol
LogP6.15
Rot. Bonds6

About 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-bromophenyl)-1-methylurea

1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-bromophenyl)-1-methylurea (PubChem CID 42722084) has the molecular formula C26H24Br2N4O4 and a molecular weight of 616.31 g/mol. Its IUPAC name is 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-bromophenyl)-1-methylurea.

Molecular Properties

Compound Name1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-bromophenyl)-1-methylurea
PubChem CID42722084
Molecular FormulaC26H24Br2N4O4
Molecular Weight616.31 g/mol
Exact Mass614.02
IUPAC Name1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-bromophenyl)-1-methylurea
SMILESCOc1cc(OC)c(Br)c(-n2c(C(C)N(C)C(=O)Nc3ccc(Br)cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C26H24Br2N4O4/c1-15(31(2)26(34)29-17-11-9-16(27)10-12-17)24-30-20-8-6-5-7-19(20)25(33)32(24)21-13-18(35-3)14-22(36-4)23(21)28/h5-15H,1-4H3,(H,29,34)
InChIKeyYESIVNLJEYBVRA-UHFFFAOYSA-N
XLogP6.15
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.31
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-methoxyphenyl)-1-propylurea
CID 42657684
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-methylbenzamide
CID 42722390
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-methylbenzamide
CID 42722379
1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 42722198
4-bromo-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide
CID 42722144
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbutanamide
CID 42722089
1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea
CID 42722133
1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-tert-butyl-1-propylurea
CID 42722153
1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-bromophenyl)-1-(2-methoxyethyl)urea
CID 42722132
3-bromo-N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbenzamide
CID 3618263
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-methyl-N-(2-phenylethyl)propanamide
CID 42723545
N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-butyl-2-methylpropanamide
CID 42722159

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-bromophenyl)-1-methylurea?
The IUPAC name of 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-bromophenyl)-1-methylurea (CID 42722084) is 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-bromophenyl)-1-methylurea.
What is the SMILES notation for 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-bromophenyl)-1-methylurea?
The canonical SMILES for 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-bromophenyl)-1-methylurea is COc1cc(OC)c(Br)c(-n2c(C(C)N(C)C(=O)Nc3ccc(Br)cc3)nc3ccccc3c2=O)c1.
What is the InChIKey of 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-bromophenyl)-1-methylurea?
The InChIKey is YESIVNLJEYBVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Br2N4O4/c1-15(31(2)26(34)29-17-11-9-16(27)10-12-17)24-30-20-8-6-5-7-19(20)25(33)32(24)21-13-18(35-3)14-22(36-4)23(21)28/h5-15H,1-4H3,(H,29,34).
What are the key properties of 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-bromophenyl)-1-methylurea?
1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-bromophenyl)-1-methylurea has a molecular weight of 616.31 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-bromophenyl)-1-methylurea is sourced from PubChem (CID 42722084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).