2-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride

C20H29Cl2N5S — CID 24737025

IUPAC2-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride
SMILESCc1cc(C)nc(N2CCC(N3CCN(Cc4ccc(Cl)s4)CC3)CC2)n1.Cl
InChIInChI=1S/C20H28ClN5S.ClH/c1-15-13-16(2)23-20(22-15)26-7-5-17(6-8-26)25-11-9-24(10-12-25)14-18-3-4-19(21)27-18;/h3-4,13,17H,5-12,14H2,1-2H3;1H
InChIKeySCISZMFBHLQQPF-UHFFFAOYSA-N
MW442.46 g/mol
LogP4.02
Rot. Bonds4

About 2-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride

2-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride (PubChem CID 24737025) has the molecular formula C20H29Cl2N5S and a molecular weight of 442.46 g/mol. Its IUPAC name is 2-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride.

Molecular Properties

Compound Name2-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride
PubChem CID24737025
Molecular FormulaC20H29Cl2N5S
Molecular Weight442.46 g/mol
Exact Mass441.15
IUPAC Name2-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride
SMILESCc1cc(C)nc(N2CCC(N3CCN(Cc4ccc(Cl)s4)CC3)CC2)n1.Cl
InChIInChI=1S/C20H28ClN5S.ClH/c1-15-13-16(2)23-20(22-15)26-7-5-17(6-8-26)25-11-9-24(10-12-25)14-18-3-4-19(21)27-18;/h3-4,13,17H,5-12,14H2,1-2H3;1H
InChIKeySCISZMFBHLQQPF-UHFFFAOYSA-N
XLogP4.02
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride with MolForge

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Related Compounds

1-[(5-chlorothiophen-2-yl)methyl]-4-[(3R)-pyrrolidin-3-yl]piperazine
CID 125118001
2-[4-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride
CID 24737034
1-[(5-chlorothiophen-2-yl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119923162
(3R)-3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-cyclopropylpyrrolidine-2,5-dione
CID 35903117
4-chloro-6-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-cyclopropylpyrimidine
CID 133416150
4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]cyclohexan-1-one
CID 70099982
2-[4-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine
CID 24737031
[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methanol
CID 51080740
1-[1-[(5-chlorothiophen-2-yl)methyl]azetidin-3-yl]piperazine
CID 66202987
5-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120897575
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-3-ol
CID 66968405
4,6-dimethyl-2-(4-methylpiperidin-1-yl)pyrimidine
CID 78845238

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride?
The IUPAC name of 2-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride (CID 24737025) is 2-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride.
What is the SMILES notation for 2-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride?
The canonical SMILES for 2-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride is Cc1cc(C)nc(N2CCC(N3CCN(Cc4ccc(Cl)s4)CC3)CC2)n1.Cl.
What is the InChIKey of 2-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride?
The InChIKey is SCISZMFBHLQQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5S.ClH/c1-15-13-16(2)23-20(22-15)26-7-5-17(6-8-26)25-11-9-24(10-12-25)14-18-3-4-19(21)27-18;/h3-4,13,17H,5-12,14H2,1-2H3;1H.
What are the key properties of 2-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride?
2-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride has a molecular weight of 442.46 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]piperidin-1-yl]-4,6-dimethylpyrimidine;hydrochloride is sourced from PubChem (CID 24737025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).