2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide

C12H16N8OS — CID 17047891

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
SMILESCc1nn(C)cc1/C=N/NC(=O)CSc1nc(N)cc(N)n1
InChIInChI=1S/C12H16N8OS/c1-7-8(5-20(2)19-7)4-15-18-11(21)6-22-12-16-9(13)3-10(14)17-12/h3-5H,6H2,1-2H3,(H,18,21)(H4,13,14,16,17)/b15-4+
InChIKeyAUEKBZTVDVWUJB-SYZQJQIISA-N
MW320.38 g/mol
LogP-0.07
Rot. Bonds5

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide (PubChem CID 17047891) has the molecular formula C12H16N8OS and a molecular weight of 320.38 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
PubChem CID17047891
Molecular FormulaC12H16N8OS
Molecular Weight320.38 g/mol
Exact Mass320.12
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
SMILESCc1nn(C)cc1/C=N/NC(=O)CSc1nc(N)cc(N)n1
InChIInChI=1S/C12H16N8OS/c1-7-8(5-20(2)19-7)4-15-18-11(21)6-22-12-16-9(13)3-10(14)17-12/h3-5H,6H2,1-2H3,(H,18,21)(H4,13,14,16,17)/b15-4+
InChIKeyAUEKBZTVDVWUJB-SYZQJQIISA-N
XLogP-0.07
TPSA137.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide (CID 17047891) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide is Cc1nn(C)cc1/C=N/NC(=O)CSc1nc(N)cc(N)n1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide?
The InChIKey is AUEKBZTVDVWUJB-SYZQJQIISA-N. The full InChI is InChI=1S/C12H16N8OS/c1-7-8(5-20(2)19-7)4-15-18-11(21)6-22-12-16-9(13)3-10(14)17-12/h3-5H,6H2,1-2H3,(H,18,21)(H4,13,14,16,17)/b15-4+.
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 320.38 g/mol, XLogP of -0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 17047891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).