6,8-dibromo-3-(2-methylphenyl)-2-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]quinazolin-4-one

C26H20Br2N4OS — CID 10651133

IUPAC6,8-dibromo-3-(2-methylphenyl)-2-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]quinazolin-4-one
SMILESCc1ccc(-c2csc(NCc3nc4c(Br)cc(Br)cc4c(=O)n3-c3ccccc3C)n2)cc1
InChIInChI=1S/C26H20Br2N4OS/c1-15-7-9-17(10-8-15)21-14-34-26(30-21)29-13-23-31-24-19(11-18(27)12-20(24)28)25(33)32(23)22-6-4-3-5-16(22)2/h3-12,14H,13H2,1-2H3,(H,29,30)
InChIKeyBXJZTLQDHDYOCK-UHFFFAOYSA-N
MW596.35 g/mol
LogP7.26
Rot. Bonds5

About 6,8-dibromo-3-(2-methylphenyl)-2-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]quinazolin-4-one

6,8-dibromo-3-(2-methylphenyl)-2-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]quinazolin-4-one (PubChem CID 10651133) has the molecular formula C26H20Br2N4OS and a molecular weight of 596.35 g/mol. Its IUPAC name is 6,8-dibromo-3-(2-methylphenyl)-2-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]quinazolin-4-one.

Molecular Properties

Compound Name6,8-dibromo-3-(2-methylphenyl)-2-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]quinazolin-4-one
PubChem CID10651133
Molecular FormulaC26H20Br2N4OS
Molecular Weight596.35 g/mol
Exact Mass593.97
IUPAC Name6,8-dibromo-3-(2-methylphenyl)-2-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]quinazolin-4-one
SMILESCc1ccc(-c2csc(NCc3nc4c(Br)cc(Br)cc4c(=O)n3-c3ccccc3C)n2)cc1
InChIInChI=1S/C26H20Br2N4OS/c1-15-7-9-17(10-8-15)21-14-34-26(30-21)29-13-23-31-24-19(11-18(27)12-20(24)28)25(33)32(23)22-6-4-3-5-16(22)2/h3-12,14H,13H2,1-2H3,(H,29,30)
InChIKeyBXJZTLQDHDYOCK-UHFFFAOYSA-N
XLogP7.26
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.35
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methylphenyl)quinazolin-4-one
CID 10718730
2-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(4-methylphenyl)quinazolin-4-one
CID 10599987
3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 46193014
N-benzyl-5-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-1,3-thiazol-2-amine dichloride
CID 25000777
2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 5141315
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23933838
3-bromo-2-hydroxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 23854360
1-[[4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzoyl]amino]-3-ethylurea
CID 46855002
N-[4-[2-[(4-methylphenyl)methylamino]-1,3-thiazol-4-yl]phenyl]methanesulfonamide
CID 166189059
2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1440565
2-[(4-phenyl-1,3-thiazol-2-yl)amino]isoindole-1,3-dione
CID 1497763
2-bromo-5-(2-methylphenyl)phenanthridin-6-one
CID 146311346

Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-3-(2-methylphenyl)-2-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]quinazolin-4-one?
The IUPAC name of 6,8-dibromo-3-(2-methylphenyl)-2-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]quinazolin-4-one (CID 10651133) is 6,8-dibromo-3-(2-methylphenyl)-2-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]quinazolin-4-one.
What is the SMILES notation for 6,8-dibromo-3-(2-methylphenyl)-2-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]quinazolin-4-one?
The canonical SMILES for 6,8-dibromo-3-(2-methylphenyl)-2-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]quinazolin-4-one is Cc1ccc(-c2csc(NCc3nc4c(Br)cc(Br)cc4c(=O)n3-c3ccccc3C)n2)cc1.
What is the InChIKey of 6,8-dibromo-3-(2-methylphenyl)-2-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]quinazolin-4-one?
The InChIKey is BXJZTLQDHDYOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Br2N4OS/c1-15-7-9-17(10-8-15)21-14-34-26(30-21)29-13-23-31-24-19(11-18(27)12-20(24)28)25(33)32(23)22-6-4-3-5-16(22)2/h3-12,14H,13H2,1-2H3,(H,29,30).
What are the key properties of 6,8-dibromo-3-(2-methylphenyl)-2-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]quinazolin-4-one?
6,8-dibromo-3-(2-methylphenyl)-2-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]quinazolin-4-one has a molecular weight of 596.35 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-3-(2-methylphenyl)-2-[[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]quinazolin-4-one is sourced from PubChem (CID 10651133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).