2-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-methylphenol

C20H16BrN3OS — CID 21010275

IUPAC2-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-methylphenol
SMILESCc1ccc(Nc2ncnc3sc(C)c(-c4ccc(Br)cc4)c23)c(O)c1
InChIInChI=1S/C20H16BrN3OS/c1-11-3-8-15(16(25)9-11)24-19-18-17(13-4-6-14(21)7-5-13)12(2)26-20(18)23-10-22-19/h3-10,25H,1-2H3,(H,22,23,24)
InChIKeyNDWUIUIKPSPDIA-UHFFFAOYSA-N
MW426.34 g/mol
LogP6.19
Rot. Bonds3

About 2-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-methylphenol

2-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-methylphenol (PubChem CID 21010275) has the molecular formula C20H16BrN3OS and a molecular weight of 426.34 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-methylphenol.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-methylphenol
PubChem CID21010275
Molecular FormulaC20H16BrN3OS
Molecular Weight426.34 g/mol
Exact Mass425.02
IUPAC Name2-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-methylphenol
SMILESCc1ccc(Nc2ncnc3sc(C)c(-c4ccc(Br)cc4)c23)c(O)c1
InChIInChI=1S/C20H16BrN3OS/c1-11-3-8-15(16(25)9-11)24-19-18-17(13-4-6-14(21)7-5-13)12(2)26-20(18)23-10-22-19/h3-10,25H,1-2H3,(H,22,23,24)
InChIKeyNDWUIUIKPSPDIA-UHFFFAOYSA-N
XLogP6.19
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.34
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-(4-bromophenyl)-N-(2,5-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21009655
2-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
CID 21011484
5-(4-bromophenyl)-N-(4-chloro-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21009282
N-(2,5-dimethylphenyl)-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21009656
1-[4-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone
CID 21009524
N-[3-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 21011874
4-N,4-N-dimethyl-1-N-[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 21012140
4-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 21009309
4-chloro-2-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenol
CID 21011500
N-(2-chloro-4,6-dimethylphenyl)-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 110659942
3-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile
CID 21010497
5-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenol
CID 4842959

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-methylphenol?
The IUPAC name of 2-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-methylphenol (CID 21010275) is 2-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-methylphenol.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-methylphenol?
The canonical SMILES for 2-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-methylphenol is Cc1ccc(Nc2ncnc3sc(C)c(-c4ccc(Br)cc4)c23)c(O)c1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-methylphenol?
The InChIKey is NDWUIUIKPSPDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3OS/c1-11-3-8-15(16(25)9-11)24-19-18-17(13-4-6-14(21)7-5-13)12(2)26-20(18)23-10-22-19/h3-10,25H,1-2H3,(H,22,23,24).
What are the key properties of 2-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-methylphenol?
2-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-methylphenol has a molecular weight of 426.34 g/mol, XLogP of 6.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-methylphenol is sourced from PubChem (CID 21010275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).