4-[(4-bromo-2-fluorophenyl)methoxy]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidine

C21H16BrFN2O3S — CID 2116030

IUPAC4-[(4-bromo-2-fluorophenyl)methoxy]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidine
SMILESCOc1ccc(-c2csc3ncnc(OCc4ccc(Br)cc4F)c23)cc1OC
InChIInChI=1S/C21H16BrFN2O3S/c1-26-17-6-4-12(7-18(17)27-2)15-10-29-21-19(15)20(24-11-25-21)28-9-13-3-5-14(22)8-16(13)23/h3-8,10-11H,9H2,1-2H3
InChIKeyYCJDHOOWUDMHHK-UHFFFAOYSA-N
MW475.34 g/mol
LogP5.86
Rot. Bonds6

About 4-[(4-bromo-2-fluorophenyl)methoxy]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidine

4-[(4-bromo-2-fluorophenyl)methoxy]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidine (PubChem CID 2116030) has the molecular formula C21H16BrFN2O3S and a molecular weight of 475.34 g/mol. Its IUPAC name is 4-[(4-bromo-2-fluorophenyl)methoxy]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(4-bromo-2-fluorophenyl)methoxy]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidine
PubChem CID2116030
Molecular FormulaC21H16BrFN2O3S
Molecular Weight475.34 g/mol
Exact Mass474.00
IUPAC Name4-[(4-bromo-2-fluorophenyl)methoxy]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidine
SMILESCOc1ccc(-c2csc3ncnc(OCc4ccc(Br)cc4F)c23)cc1OC
InChIInChI=1S/C21H16BrFN2O3S/c1-26-17-6-4-12(7-18(17)27-2)15-10-29-21-19(15)20(24-11-25-21)28-9-13-3-5-14(22)8-16(13)23/h3-8,10-11H,9H2,1-2H3
InChIKeyYCJDHOOWUDMHHK-UHFFFAOYSA-N
XLogP5.86
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.34
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(4-bromo-2-fluorophenyl)methoxy]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-bromophenyl)-5-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxymethyl]-1,3,4-oxadiazole
CID 2529005
4-[(3-fluoro-4-methoxyphenyl)methoxy]-5-phenylthieno[2,3-d]pyrimidine
CID 2443282
5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 40773451
4-[(4-bromo-2-fluorophenyl)methoxy]thieno[2,3-d]pyrimidine
CID 4851312
N-(4-bromo-2-fluorophenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
CID 3969297
4-[5-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-fluoroaniline
CID 141284717
5-(4-amino-3-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 69063251
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2100349
1-[4-[(4-bromo-2-fluorophenyl)methoxy]-3-methoxyphenyl]ethanamine
CID 60877895
5-(3,4-dimethoxyphenyl)-N-(2-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010561
4-[(4-bromo-2-fluorophenyl)methoxy]-3-methoxybenzoic acid
CID 11617344
N-[(2,5-dimethoxyphenyl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 46347907

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-fluorophenyl)methoxy]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[(4-bromo-2-fluorophenyl)methoxy]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidine (CID 2116030) is 4-[(4-bromo-2-fluorophenyl)methoxy]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(4-bromo-2-fluorophenyl)methoxy]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[(4-bromo-2-fluorophenyl)methoxy]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidine is COc1ccc(-c2csc3ncnc(OCc4ccc(Br)cc4F)c23)cc1OC.
What is the InChIKey of 4-[(4-bromo-2-fluorophenyl)methoxy]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidine?
The InChIKey is YCJDHOOWUDMHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN2O3S/c1-26-17-6-4-12(7-18(17)27-2)15-10-29-21-19(15)20(24-11-25-21)28-9-13-3-5-14(22)8-16(13)23/h3-8,10-11H,9H2,1-2H3.
What are the key properties of 4-[(4-bromo-2-fluorophenyl)methoxy]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidine?
4-[(4-bromo-2-fluorophenyl)methoxy]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidine has a molecular weight of 475.34 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-fluorophenyl)methoxy]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 2116030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).