1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

C19H23ClN4OS — CID 43010658

IUPAC1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C19H23ClN4OS/c1-14-11-15(2)22-19(21-14)26-13-18(25)24-9-7-23(8-10-24)12-16-3-5-17(20)6-4-16/h3-6,11H,7-10,12-13H2,1-2H3
InChIKeyXFCPTGXENAIRDE-UHFFFAOYSA-N
MW390.94 g/mol
LogP3.18
Rot. Bonds5

About 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (PubChem CID 43010658) has the molecular formula C19H23ClN4OS and a molecular weight of 390.94 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
PubChem CID43010658
Molecular FormulaC19H23ClN4OS
Molecular Weight390.94 g/mol
Exact Mass390.13
IUPAC Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C19H23ClN4OS/c1-14-11-15(2)22-19(21-14)26-13-18(25)24-9-7-23(8-10-24)12-16-3-5-17(20)6-4-16/h3-6,11H,7-10,12-13H2,1-2H3
InChIKeyXFCPTGXENAIRDE-UHFFFAOYSA-N
XLogP3.18
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 55428451
1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 56731932
1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 33323329
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 9152988
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26756582
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 32651890
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-propylsulfanylethanone
CID 70736727
2-(4-chlorophenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 134045018
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 36615315
4-[[4-[2-(4-chlorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 34566236
1-(4-aminopiperidin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride
CID 119376188
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
CID 70780037

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (CID 43010658) is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is Cc1cc(C)nc(SCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is XFCPTGXENAIRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4OS/c1-14-11-15(2)22-19(21-14)26-13-18(25)24-9-7-23(8-10-24)12-16-3-5-17(20)6-4-16/h3-6,11H,7-10,12-13H2,1-2H3.
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 390.94 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 43010658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).