1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone

C19H26N6OS — CID 8006364

IUPAC1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nc(N)nc(N)n2)c(C)n1CCC1=CCCCC1
InChIInChI=1S/C19H26N6OS/c1-12-10-15(13(2)25(12)9-8-14-6-4-3-5-7-14)16(26)11-27-19-23-17(20)22-18(21)24-19/h6,10H,3-5,7-9,11H2,1-2H3,(H4,20,21,22,23,24)
InChIKeyNALBYYOZBMIBRS-UHFFFAOYSA-N
MW386.53 g/mol
LogP3.32
Rot. Bonds7

About 1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone

1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone (PubChem CID 8006364) has the molecular formula C19H26N6OS and a molecular weight of 386.53 g/mol. Its IUPAC name is 1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone
PubChem CID8006364
Molecular FormulaC19H26N6OS
Molecular Weight386.53 g/mol
Exact Mass386.19
IUPAC Name1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nc(N)nc(N)n2)c(C)n1CCC1=CCCCC1
InChIInChI=1S/C19H26N6OS/c1-12-10-15(13(2)25(12)9-8-14-6-4-3-5-7-14)16(26)11-27-19-23-17(20)22-18(21)24-19/h6,10H,3-5,7-9,11H2,1-2H3,(H4,20,21,22,23,24)
InChIKeyNALBYYOZBMIBRS-UHFFFAOYSA-N
XLogP3.32
TPSA112.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2081628
2-[(4-Methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2084345
2-[(4-Ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2085296
1-[1-[2-(4-Fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 2125848
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone
CID 2482173
1-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2551971
1-[1-(3-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 2592907
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone
CID 2627344
4-amino-2-[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135512372
2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135512428
1-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 2102350
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 2630303

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone (CID 8006364) is 1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone is Cc1cc(C(=O)CSc2nc(N)nc(N)n2)c(C)n1CCC1=CCCCC1.
What is the InChIKey of 1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone?
The InChIKey is NALBYYOZBMIBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6OS/c1-12-10-15(13(2)25(12)9-8-14-6-4-3-5-7-14)16(26)11-27-19-23-17(20)22-18(21)24-19/h6,10H,3-5,7-9,11H2,1-2H3,(H4,20,21,22,23,24).
What are the key properties of 1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone?
1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone has a molecular weight of 386.53 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 8006364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).