1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

C14H21N3OS — CID 56731932

IUPAC1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)N2CCCCCC2)n1
InChIInChI=1S/C14H21N3OS/c1-11-9-12(2)16-14(15-11)19-10-13(18)17-7-5-3-4-6-8-17/h9H,3-8,10H2,1-2H3
InChIKeyNKECHUXJMUFFDT-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.59
Rot. Bonds3

About 1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (PubChem CID 56731932) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
PubChem CID56731932
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)N2CCCCCC2)n1
InChIInChI=1S/C14H21N3OS/c1-11-9-12(2)16-14(15-11)19-10-13(18)17-7-5-3-4-6-8-17/h9H,3-8,10H2,1-2H3
InChIKeyNKECHUXJMUFFDT-UHFFFAOYSA-N
XLogP2.59
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 36615315
1-(4-aminopiperidin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride
CID 119376188
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 9152988
4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one
CID 135421456
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 119412728
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 3167551
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 43010658
1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 55956642
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

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (CID 56731932) is 1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is Cc1cc(C)nc(SCC(=O)N2CCCCCC2)n1.
What is the InChIKey of 1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is NKECHUXJMUFFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-11-9-12(2)16-14(15-11)19-10-13(18)17-7-5-3-4-6-8-17/h9H,3-8,10H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 279.41 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 56731932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).