6-tert-butyl-4-(2-fluorophenoxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine

C22H18F2N2OS — CID 163391875

IUPAC6-tert-butyl-4-(2-fluorophenoxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine
SMILESCC(C)(C)c1sc2ncnc(Oc3ccccc3F)c2c1-c1ccc(F)cc1
InChIInChI=1S/C22H18F2N2OS/c1-22(2,3)19-17(13-8-10-14(23)11-9-13)18-20(25-12-26-21(18)28-19)27-16-7-5-4-6-15(16)24/h4-12H,1-3H3
InChIKeyYQLYVZKPITYSFK-UHFFFAOYSA-N
MW396.46 g/mol
LogP6.73
Rot. Bonds3

About 6-tert-butyl-4-(2-fluorophenoxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine

6-tert-butyl-4-(2-fluorophenoxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine (PubChem CID 163391875) has the molecular formula C22H18F2N2OS and a molecular weight of 396.46 g/mol. Its IUPAC name is 6-tert-butyl-4-(2-fluorophenoxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-tert-butyl-4-(2-fluorophenoxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine
PubChem CID163391875
Molecular FormulaC22H18F2N2OS
Molecular Weight396.46 g/mol
Exact Mass396.11
IUPAC Name6-tert-butyl-4-(2-fluorophenoxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine
SMILESCC(C)(C)c1sc2ncnc(Oc3ccccc3F)c2c1-c1ccc(F)cc1
InChIInChI=1S/C22H18F2N2OS/c1-22(2,3)19-17(13-8-10-14(23)11-9-13)18-20(25-12-26-21(18)28-19)27-16-7-5-4-6-15(16)24/h4-12H,1-3H3
InChIKeyYQLYVZKPITYSFK-UHFFFAOYSA-N
XLogP6.73
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.46
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Chloro-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
CID 708734
5,6-Dimethyl-4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 1999904
4-Phenoxythieno[2,3-d]pyrimidine
CID 710993
2-{[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy}-N,N-dimethylacetamide
CID 2088075
7-[[5-(4-Methoxyphenyl)-4-thieno[2,3-d]pyrimidinyl]oxy]-4-methyl-1-benzopyran-2-one
CID 3788398
4-[4-(3-Fluoro-4-methoxybenzyl)piperazin-1-yl]-6-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
CID 3801413
4-[4-(5-Fluoro-2-methoxybenzyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine
CID 4389209
N-[3-({5-phenylthieno[2,3-d]pyrimidin-4-yl}oxy)phenyl]acetamide
CID 4582216
4-(4-Methylphenoxy)thieno[2,3-d]pyrimidine
CID 710977
5,6-Dimethyl-4-(2-methylphenoxy)thieno[2,3-d]pyrimidine
CID 719971
MRGPRX1 agonist 3
CID 9212907
N-[2-(4-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 23631944

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-(2-fluorophenoxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 6-tert-butyl-4-(2-fluorophenoxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine (CID 163391875) is 6-tert-butyl-4-(2-fluorophenoxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 6-tert-butyl-4-(2-fluorophenoxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 6-tert-butyl-4-(2-fluorophenoxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine is CC(C)(C)c1sc2ncnc(Oc3ccccc3F)c2c1-c1ccc(F)cc1.
What is the InChIKey of 6-tert-butyl-4-(2-fluorophenoxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine?
The InChIKey is YQLYVZKPITYSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2OS/c1-22(2,3)19-17(13-8-10-14(23)11-9-13)18-20(25-12-26-21(18)28-19)27-16-7-5-4-6-15(16)24/h4-12H,1-3H3.
What are the key properties of 6-tert-butyl-4-(2-fluorophenoxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine?
6-tert-butyl-4-(2-fluorophenoxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine has a molecular weight of 396.46 g/mol, XLogP of 6.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-(2-fluorophenoxy)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 163391875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).