[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone

C22H25ClN4O2S — CID 43056996

IUPAC[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone
SMILESCc1nc(C)c2c(C)c(C(=O)N3CCN(CCOc4ccc(Cl)cc4)CC3)sc2n1
InChIInChI=1S/C22H25ClN4O2S/c1-14-19-15(2)24-16(3)25-21(19)30-20(14)22(28)27-10-8-26(9-11-27)12-13-29-18-6-4-17(23)5-7-18/h4-7H,8-13H2,1-3H3
InChIKeyDKRYNBMELLBDTF-UHFFFAOYSA-N
MW444.99 g/mol
LogP4.11
Rot. Bonds5

About [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone

[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone (PubChem CID 43056996) has the molecular formula C22H25ClN4O2S and a molecular weight of 444.99 g/mol. Its IUPAC name is [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone.

Molecular Properties

Compound Name[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone
PubChem CID43056996
Molecular FormulaC22H25ClN4O2S
Molecular Weight444.99 g/mol
Exact Mass444.14
IUPAC Name[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone
SMILESCc1nc(C)c2c(C)c(C(=O)N3CCN(CCOc4ccc(Cl)cc4)CC3)sc2n1
InChIInChI=1S/C22H25ClN4O2S/c1-14-19-15(2)24-16(3)25-21(19)30-20(14)22(28)27-10-8-26(9-11-27)12-13-29-18-6-4-17(23)5-7-18/h4-7H,8-13H2,1-3H3
InChIKeyDKRYNBMELLBDTF-UHFFFAOYSA-N
XLogP4.11
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.99
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 18204303
N-[2-(4-chlorophenoxy)ethyl]-2,4,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 33282949
azepan-1-yl-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone
CID 43043987
(4-fluorophenyl)-[4-(2,4,5-trimethylthieno[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]methanone
CID 38389727
1-[5-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1-carbonyl]thiophen-2-yl]ethanone
CID 18114957
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 27847337
[4-(1,3-thiazol-2-yl)piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone
CID 43057192
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanone
CID 27846772
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(5-methoxy-2-pyridinyl)methanone
CID 71724969
1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 30007560
6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 27162757
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 31281697

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone?
The IUPAC name of [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone (CID 43056996) is [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone.
What is the SMILES notation for [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone?
The canonical SMILES for [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone is Cc1nc(C)c2c(C)c(C(=O)N3CCN(CCOc4ccc(Cl)cc4)CC3)sc2n1.
What is the InChIKey of [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone?
The InChIKey is DKRYNBMELLBDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2S/c1-14-19-15(2)24-16(3)25-21(19)30-20(14)22(28)27-10-8-26(9-11-27)12-13-29-18-6-4-17(23)5-7-18/h4-7H,8-13H2,1-3H3.
What are the key properties of [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone?
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone has a molecular weight of 444.99 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone is sourced from PubChem (CID 43056996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).