1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

C14H22N4OS — CID 120810361

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)N2CCC(C)(CN)C2)n1
InChIInChI=1S/C14H22N4OS/c1-10-6-11(2)17-13(16-10)20-7-12(19)18-5-4-14(3,8-15)9-18/h6H,4-5,7-9,15H2,1-3H3
InChIKeyNXYYAEIXMPZCPZ-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.38
Rot. Bonds4

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (PubChem CID 120810361) has the molecular formula C14H22N4OS and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
PubChem CID120810361
Molecular FormulaC14H22N4OS
Molecular Weight294.42 g/mol
Exact Mass294.15
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)N2CCC(C)(CN)C2)n1
InChIInChI=1S/C14H22N4OS/c1-10-6-11(2)17-13(16-10)20-7-12(19)18-5-4-14(3,8-15)9-18/h6H,4-5,7-9,15H2,1-3H3
InChIKeyNXYYAEIXMPZCPZ-UHFFFAOYSA-N
XLogP1.38
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride
CID 120808790
1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 56731932
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone;hydrochloride
CID 120808758
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
CID 120805665
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
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 32651890
2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide;hydrochloride
CID 120807684
2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-N-naphthalen-1-yl-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 3684554
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 120808275
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)propan-1-one;dihydrochloride
CID 120803666

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (CID 120810361) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is Cc1cc(C)nc(SCC(=O)N2CCC(C)(CN)C2)n1.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is NXYYAEIXMPZCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4OS/c1-10-6-11(2)17-13(16-10)20-7-12(19)18-5-4-14(3,8-15)9-18/h6H,4-5,7-9,15H2,1-3H3.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 294.42 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 120810361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).