1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone

C20H21N5O3S — CID 2527890

IUPAC1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2nc(N)cc(N)n2)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H21N5O3S/c1-11-5-14(15(26)9-29-20-23-18(21)7-19(22)24-20)12(2)25(11)8-13-3-4-16-17(6-13)28-10-27-16/h3-7H,8-10H2,1-2H3,(H4,21,22,23,24)
InChIKeyMEAUSMCSBSBMGH-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.81
Rot. Bonds6

About 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone

1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone (PubChem CID 2527890) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone
PubChem CID2527890
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2nc(N)cc(N)n2)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H21N5O3S/c1-11-5-14(15(26)9-29-20-23-18(21)7-19(22)24-20)12(2)25(11)8-13-3-4-16-17(6-13)28-10-27-16/h3-7H,8-10H2,1-2H3,(H4,21,22,23,24)
InChIKeyMEAUSMCSBSBMGH-UHFFFAOYSA-N
XLogP2.81
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-{1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-[(1-phenyl-1H-tetrazol-5-yl)thio]ethanone
CID 1184236
2-[2-[1-(1,3-Benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 2561590
2-[[4-Amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2569391
2-[[4-(1,3-Benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2125807
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 2340805
1-[1-(1,3-Benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 2566824
Benzamide, 2-((2-(1,3-benzodioxol-5-yl)-6-methyl-4-pyrimidinyl)amino)-
CID 3043890
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone
CID 16297085
4-amino-2-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135427418
2-(1,3-benzodioxol-5-ylmethylamino)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide
CID 172433852
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2659819
2-(1-Amino-4-phenylimidazol-2-yl)sulfanyl-1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4841062

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone (CID 2527890) is 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone is Cc1cc(C(=O)CSc2nc(N)cc(N)n2)c(C)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone?
The InChIKey is MEAUSMCSBSBMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-11-5-14(15(26)9-29-20-23-18(21)7-19(22)24-20)12(2)25(11)8-13-3-4-16-17(6-13)28-10-27-16/h3-7H,8-10H2,1-2H3,(H4,21,22,23,24).
What are the key properties of 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone?
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone has a molecular weight of 411.49 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 2527890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).