2-[4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol

C22H25ClN4OS — CID 45238266

IUPAC2-[4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
SMILESOCCC1CN(Cc2cnc(-c3ccc(Cl)cc3)nc2)CCN1Cc1ccsc1
InChIInChI=1S/C22H25ClN4OS/c23-20-3-1-19(2-4-20)22-24-11-18(12-25-22)13-26-7-8-27(21(15-26)5-9-28)14-17-6-10-29-16-17/h1-4,6,10-12,16,21,28H,5,7-9,13-15H2
InChIKeyKVONAJJTDVDSNM-UHFFFAOYSA-N
MW428.99 g/mol
LogP3.93
Rot. Bonds7

About 2-[4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol

2-[4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol (PubChem CID 45238266) has the molecular formula C22H25ClN4OS and a molecular weight of 428.99 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
PubChem CID45238266
Molecular FormulaC22H25ClN4OS
Molecular Weight428.99 g/mol
Exact Mass428.14
IUPAC Name2-[4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
SMILESOCCC1CN(Cc2cnc(-c3ccc(Cl)cc3)nc2)CCN1Cc1ccsc1
InChIInChI=1S/C22H25ClN4OS/c23-20-3-1-19(2-4-20)22-24-11-18(12-25-22)13-26-7-8-27(21(15-26)5-9-28)14-17-6-10-29-16-17/h1-4,6,10-12,16,21,28H,5,7-9,13-15H2
InChIKeyKVONAJJTDVDSNM-UHFFFAOYSA-N
XLogP3.93
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol (CID 45238266) is 2-[4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol is OCCC1CN(Cc2cnc(-c3ccc(Cl)cc3)nc2)CCN1Cc1ccsc1.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?
The InChIKey is KVONAJJTDVDSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4OS/c23-20-3-1-19(2-4-20)22-24-11-18(12-25-22)13-26-7-8-27(21(15-26)5-9-28)14-17-6-10-29-16-17/h1-4,6,10-12,16,21,28H,5,7-9,13-15H2.
What are the key properties of 2-[4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol?
2-[4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol has a molecular weight of 428.99 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 45238266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).