2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone

C20H23N5OS — CID 2641426

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)CSc3nc(N)cc(N)n3)c2C)cc1C
InChIInChI=1S/C20H23N5OS/c1-11-5-6-15(7-12(11)2)25-13(3)8-16(14(25)4)17(26)10-27-20-23-18(21)9-19(22)24-20/h5-9H,10H2,1-4H3,(H4,21,22,23,24)
InChIKeyMIKLKIRTUJVMQI-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.64
Rot. Bonds5

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 2641426) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID2641426
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)CSc3nc(N)cc(N)n3)c2C)cc1C
InChIInChI=1S/C20H23N5OS/c1-11-5-6-15(7-12(11)2)25-13(3)8-16(14(25)4)17(26)10-27-20-23-18(21)9-19(22)24-20/h5-9H,10H2,1-4H3,(H4,21,22,23,24)
InChIKeyMIKLKIRTUJVMQI-UHFFFAOYSA-N
XLogP3.64
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 2641426) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1ccc(-n2c(C)cc(C(=O)CSc3nc(N)cc(N)n3)c2C)cc1C.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is MIKLKIRTUJVMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-11-5-6-15(7-12(11)2)25-13(3)8-16(14(25)4)17(26)10-27-20-23-18(21)9-19(22)24-20/h5-9H,10H2,1-4H3,(H4,21,22,23,24).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 381.51 g/mol, XLogP of 3.64, 5 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-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 2641426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).