(2R)-2-(4-methylphenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

C18H22N4OS — CID 9427598

IUPAC(2R)-2-(4-methylphenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESCc1ccc(S[C@H](C)C(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C18H22N4OS/c1-14-4-6-16(7-5-14)24-15(2)17(23)21-10-12-22(13-11-21)18-19-8-3-9-20-18/h3-9,15H,10-13H2,1-2H3/t15-/m1/s1
InChIKeyIRXUZTYIUBHZCD-OAHLLOKOSA-N
MW342.47 g/mol
LogP2.61
Rot. Bonds4

About (2R)-2-(4-methylphenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

(2R)-2-(4-methylphenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 9427598) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is (2R)-2-(4-methylphenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-(4-methylphenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID9427598
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name(2R)-2-(4-methylphenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESCc1ccc(S[C@H](C)C(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C18H22N4OS/c1-14-4-6-16(7-5-14)24-15(2)17(23)21-10-12-22(13-11-21)18-19-8-3-9-20-18/h3-9,15H,10-13H2,1-2H3/t15-/m1/s1
InChIKeyIRXUZTYIUBHZCD-OAHLLOKOSA-N
XLogP2.61
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 39074926
1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one
CID 118765034
(2R)-1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one
CID 125163629
(2R)-2-(4-methylphenyl)sulfanyl-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one
CID 125156991
2-(4-methylphenyl)sulfanyl-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one
CID 131929591
2-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 163198677
1-[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]piperidine-4-carboxamide
CID 848339
N'-(4-methylbenzoyl)-4-pyrimidin-2-ylpiperazine-1-carbohydrazide
CID 17429033
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 10668383
(2R)-1-(4-acetylpiperazin-1-yl)-2-phenylsulfanylpropan-1-one
CID 39073895
2-(4-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 4803568
(2R)-1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one
CID 99979692

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methylphenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2R)-2-(4-methylphenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 9427598) is (2R)-2-(4-methylphenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2R)-2-(4-methylphenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2R)-2-(4-methylphenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is Cc1ccc(S[C@H](C)C(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of (2R)-2-(4-methylphenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is IRXUZTYIUBHZCD-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-14-4-6-16(7-5-14)24-15(2)17(23)21-10-12-22(13-11-21)18-19-8-3-9-20-18/h3-9,15H,10-13H2,1-2H3/t15-/m1/s1.
What are the key properties of (2R)-2-(4-methylphenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
(2R)-2-(4-methylphenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 342.47 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methylphenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 9427598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).