4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine

C20H23ClN4OS — CID 1299127

IUPAC4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(N3CCN(CCOc4ccc(Cl)cc4)CC3)c2c1C
InChIInChI=1S/C20H23ClN4OS/c1-14-15(2)27-20-18(14)19(22-13-23-20)25-9-7-24(8-10-25)11-12-26-17-5-3-16(21)4-6-17/h3-6,13H,7-12H2,1-2H3
InChIKeyPOWWYVDIGCYLAJ-UHFFFAOYSA-N
MW402.95 g/mol
LogP4.16
Rot. Bonds5

About 4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine

4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine (PubChem CID 1299127) has the molecular formula C20H23ClN4OS and a molecular weight of 402.95 g/mol. Its IUPAC name is 4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
PubChem CID1299127
Molecular FormulaC20H23ClN4OS
Molecular Weight402.95 g/mol
Exact Mass402.13
IUPAC Name4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(N3CCN(CCOc4ccc(Cl)cc4)CC3)c2c1C
InChIInChI=1S/C20H23ClN4OS/c1-14-15(2)27-20-18(14)19(22-13-23-20)25-9-7-24(8-10-25)11-12-26-17-5-3-16(21)4-6-17/h3-6,13H,7-12H2,1-2H3
InChIKeyPOWWYVDIGCYLAJ-UHFFFAOYSA-N
XLogP4.16
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5,6-Dimethyl-4-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 1999904
4-[4-(5-Fluoro-2-methoxybenzyl)piperazin-1-yl]-5-phenylthieno[2,3-d]pyrimidine
CID 4389209
AG-F-87638
CID 5253159
1-[4-(2-Aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 46231725
1-[4-[2-Amino-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 50941667
N-(5-chloro-2-methoxyphenyl)-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazine-1-carboxamide
CID 72194951
4-[4-(2-Methoxyphenyl)piperazin-1-yl]-6-methyl-5-phenylthieno[2,3-d]pyrimidine
CID 982534
2-[4-[5-(4-Methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 2082614
1-[5-(4-Chlorophenyl)thieno[2,3-D]pyrimidin-4-YL]-4-(4-methoxyphenyl)piperazine
CID 2200567
4-[[4-(3-Methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]morpholine
CID 2464530
4-[4-[2-(4-Chlorophenoxy)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 2537908
(2,3-Dichlorophenyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 2545925

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine (CID 1299127) is 4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine is Cc1sc2ncnc(N3CCN(CCOc4ccc(Cl)cc4)CC3)c2c1C.
What is the InChIKey of 4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The InChIKey is POWWYVDIGCYLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4OS/c1-14-15(2)27-20-18(14)19(22-13-23-20)25-9-7-24(8-10-25)11-12-26-17-5-3-16(21)4-6-17/h3-6,13H,7-12H2,1-2H3.
What are the key properties of 4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine?
4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine has a molecular weight of 402.95 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 1299127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).