2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C13H17N5OS — CID 2091227

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2nc(N)cc(N)n2)c(C)n1C
InChIInChI=1S/C13H17N5OS/c1-7-4-9(8(2)18(7)3)10(19)6-20-13-16-11(14)5-12(15)17-13/h4-5H,6H2,1-3H3,(H4,14,15,16,17)
InChIKeyIJZSQRQOZTYOBU-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.57
Rot. Bonds4

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 2091227) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID2091227
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2nc(N)cc(N)n2)c(C)n1C
InChIInChI=1S/C13H17N5OS/c1-7-4-9(8(2)18(7)3)10(19)6-20-13-16-11(14)5-12(15)17-13/h4-5H,6H2,1-3H3,(H4,14,15,16,17)
InChIKeyIJZSQRQOZTYOBU-UHFFFAOYSA-N
XLogP1.57
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-Methyl-6-pyrrolidin-1-yl-pyrimidin-2-ylsulfanyl)-1-phenyl-ethanone
CID 865548
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2081628
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-propylpyrrol-3-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
CID 2587123
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
1-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 2102350
1-[1-(1-Methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 3975072
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
CID 4805251
2-[[4-Amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2079375
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 2627276
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2627357

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 2091227) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CSc2nc(N)cc(N)n2)c(C)n1C.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is IJZSQRQOZTYOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-7-4-9(8(2)18(7)3)10(19)6-20-13-16-11(14)5-12(15)17-13/h4-5H,6H2,1-3H3,(H4,14,15,16,17).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 291.38 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 2091227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).