(2-methylsulfanylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C16H18N4OS — CID 2707478

IUPAC(2-methylsulfanylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCSc1ccccc1C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H18N4OS/c1-22-14-6-3-2-5-13(14)15(21)19-9-11-20(12-10-19)16-17-7-4-8-18-16/h2-8H,9-12H2,1H3
InChIKeyHKIZYNHVHNRPKG-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.16
Rot. Bonds3

About (2-methylsulfanylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

(2-methylsulfanylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 2707478) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is (2-methylsulfanylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-methylsulfanylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID2707478
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name(2-methylsulfanylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCSc1ccccc1C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H18N4OS/c1-22-14-6-3-2-5-13(14)15(21)19-9-11-20(12-10-19)16-17-7-4-8-18-16/h2-8H,9-12H2,1H3
InChIKeyHKIZYNHVHNRPKG-UHFFFAOYSA-N
XLogP2.16
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 896524
(2-methylsulfanylphenyl)-(4-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 90558762
(2-methylsulfanylphenyl)-[4-([1,2,4]triazolo[4,3-a]pyrimidin-5-yl)piperazin-1-yl]methanone
CID 86286541
(2-hydroxy-3-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 43824625
4-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylmethyl]benzonitrile
CID 112789369
N-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 51164916
(2,5-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2110630
[4-(furan-2-carbonyl)piperazin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 34469189
(2-hydroxy-3-methoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 112789368
N-(3,4-dimethoxyphenyl)-2-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylacetamide
CID 24628279
[4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 41245557
2,2-diphenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 3636025

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (2-methylsulfanylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 2707478) is (2-methylsulfanylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-methylsulfanylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (2-methylsulfanylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is CSc1ccccc1C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (2-methylsulfanylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is HKIZYNHVHNRPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-22-14-6-3-2-5-13(14)15(21)19-9-11-20(12-10-19)16-17-7-4-8-18-16/h2-8H,9-12H2,1H3.
What are the key properties of (2-methylsulfanylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
(2-methylsulfanylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 314.41 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 2707478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).