2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone

C17H23N5O2S — CID 4805251

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nc(N)cc(N)n2)c(C)n1CC1CCCO1
InChIInChI=1S/C17H23N5O2S/c1-10-6-13(11(2)22(10)8-12-4-3-5-24-12)14(23)9-25-17-20-15(18)7-16(19)21-17/h6-7,12H,3-5,8-9H2,1-2H3,(H4,18,19,20,21)
InChIKeyOLHQUXDSLULDGV-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.21
Rot. Bonds6

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone (PubChem CID 4805251) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
PubChem CID4805251
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2nc(N)cc(N)n2)c(C)n1CC1CCCO1
InChIInChI=1S/C17H23N5O2S/c1-10-6-13(11(2)22(10)8-12-4-3-5-24-12)14(23)9-25-17-20-15(18)7-16(19)21-17/h6-7,12H,3-5,8-9H2,1-2H3,(H4,18,19,20,21)
InChIKeyOLHQUXDSLULDGV-UHFFFAOYSA-N
XLogP2.21
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone with MolForge

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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-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2586980
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone
CID 2627344
1-[2,5-Dimethyl-1-(2-oxolanylmethyl)-3-pyrrolyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)thio]ethanone
CID 2998414
1-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2998640
1-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
CID 3530266
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
4-amino-2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135398954
2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135442328
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-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone (CID 4805251) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2nc(N)cc(N)n2)c(C)n1CC1CCCO1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone?
The InChIKey is OLHQUXDSLULDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-10-6-13(11(2)22(10)8-12-4-3-5-24-12)14(23)9-25-17-20-15(18)7-16(19)21-17/h6-7,12H,3-5,8-9H2,1-2H3,(H4,18,19,20,21).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone has a molecular weight of 361.47 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 4805251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).