(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone

C18H21ClN4OS — CID 43047382

IUPAC(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
SMILESCSc1ncc(Cl)c(C(=O)N2CCN(CCc3ccccc3)CC2)n1
InChIInChI=1S/C18H21ClN4OS/c1-25-18-20-13-15(19)16(21-18)17(24)23-11-9-22(10-12-23)8-7-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3
InChIKeyJBPLBGBNGKXWEX-UHFFFAOYSA-N
MW376.91 g/mol
LogP2.85
Rot. Bonds5

About (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone

(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone (PubChem CID 43047382) has the molecular formula C18H21ClN4OS and a molecular weight of 376.91 g/mol. Its IUPAC name is (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
PubChem CID43047382
Molecular FormulaC18H21ClN4OS
Molecular Weight376.91 g/mol
Exact Mass376.11
IUPAC Name(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
SMILESCSc1ncc(Cl)c(C(=O)N2CCN(CCc3ccccc3)CC2)n1
InChIInChI=1S/C18H21ClN4OS/c1-25-18-20-13-15(19)16(21-18)17(24)23-11-9-22(10-12-23)8-7-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3
InChIKeyJBPLBGBNGKXWEX-UHFFFAOYSA-N
XLogP2.85
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The IUPAC name of (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone (CID 43047382) is (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone is CSc1ncc(Cl)c(C(=O)N2CCN(CCc3ccccc3)CC2)n1.
What is the InChIKey of (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The InChIKey is JBPLBGBNGKXWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4OS/c1-25-18-20-13-15(19)16(21-18)17(24)23-11-9-22(10-12-23)8-7-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3.
What are the key properties of (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone?
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone has a molecular weight of 376.91 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 43047382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).