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

C16H22N4O2S — CID 32651890

IUPAC1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)N2CCN(C(=O)C3CC3)CC2)n1
InChIInChI=1S/C16H22N4O2S/c1-11-9-12(2)18-16(17-11)23-10-14(21)19-5-7-20(8-6-19)15(22)13-3-4-13/h9,13H,3-8,10H2,1-2H3
InChIKeySYGHHMUMURVAOY-UHFFFAOYSA-N
MW334.45 g/mol
LogP1.27
Rot. Bonds4

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

1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (PubChem CID 32651890) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
PubChem CID32651890
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)N2CCN(C(=O)C3CC3)CC2)n1
InChIInChI=1S/C16H22N4O2S/c1-11-9-12(2)18-16(17-11)23-10-14(21)19-5-7-20(8-6-19)15(22)13-3-4-13/h9,13H,3-8,10H2,1-2H3
InChIKeySYGHHMUMURVAOY-UHFFFAOYSA-N
XLogP1.27
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 56731932
1-(4-aminopiperidin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride
CID 119376188
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 119412728
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(azocan-1-yl)ethanone
CID 51073353
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 9152988
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 5015803
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride
CID 119624730
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 30777908
1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 55956642
cyclopropyl-[4-[(4,6-dimethylpyrimidin-2-yl)amino]piperidin-1-yl]methanone
CID 47156722
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 134049356
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride
CID 119638608

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (CID 32651890) is 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is Cc1cc(C)nc(SCC(=O)N2CCN(C(=O)C3CC3)CC2)n1.
What is the InChIKey of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is SYGHHMUMURVAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-11-9-12(2)18-16(17-11)23-10-14(21)19-5-7-20(8-6-19)15(22)13-3-4-13/h9,13H,3-8,10H2,1-2H3.
What are the key properties of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 334.45 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 32651890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).