[4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(sulfanylmethyl)pyrimidin-5-yl]-(oxiran-2-yl)methanone

C13H15N5O2S — CID 89266428

IUPAC[4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(sulfanylmethyl)pyrimidin-5-yl]-(oxiran-2-yl)methanone
SMILESCc1cc(Nc2nc(CS)ncc2C(=O)C2CO2)n(C)n1
InChIInChI=1S/C13H15N5O2S/c1-7-3-11(18(2)17-7)16-13-8(12(19)9-5-20-9)4-14-10(6-21)15-13/h3-4,9,21H,5-6H2,1-2H3,(H,14,15,16)
InChIKeyINFBLZVSZXGAFA-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.27
Rot. Bonds5

About [4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(sulfanylmethyl)pyrimidin-5-yl]-(oxiran-2-yl)methanone

[4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(sulfanylmethyl)pyrimidin-5-yl]-(oxiran-2-yl)methanone (PubChem CID 89266428) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is [4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(sulfanylmethyl)pyrimidin-5-yl]-(oxiran-2-yl)methanone.

Molecular Properties

Compound Name[4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(sulfanylmethyl)pyrimidin-5-yl]-(oxiran-2-yl)methanone
PubChem CID89266428
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name[4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(sulfanylmethyl)pyrimidin-5-yl]-(oxiran-2-yl)methanone
SMILESCc1cc(Nc2nc(CS)ncc2C(=O)C2CO2)n(C)n1
InChIInChI=1S/C13H15N5O2S/c1-7-3-11(18(2)17-7)16-13-8(12(19)9-5-20-9)4-14-10(6-21)15-13/h3-4,9,21H,5-6H2,1-2H3,(H,14,15,16)
InChIKeyINFBLZVSZXGAFA-UHFFFAOYSA-N
XLogP1.27
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(sulfanylmethyl)pyrimidin-5-yl]-(oxiran-2-yl)methanone?
The IUPAC name of [4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(sulfanylmethyl)pyrimidin-5-yl]-(oxiran-2-yl)methanone (CID 89266428) is [4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(sulfanylmethyl)pyrimidin-5-yl]-(oxiran-2-yl)methanone.
What is the SMILES notation for [4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(sulfanylmethyl)pyrimidin-5-yl]-(oxiran-2-yl)methanone?
The canonical SMILES for [4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(sulfanylmethyl)pyrimidin-5-yl]-(oxiran-2-yl)methanone is Cc1cc(Nc2nc(CS)ncc2C(=O)C2CO2)n(C)n1.
What is the InChIKey of [4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(sulfanylmethyl)pyrimidin-5-yl]-(oxiran-2-yl)methanone?
The InChIKey is INFBLZVSZXGAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S/c1-7-3-11(18(2)17-7)16-13-8(12(19)9-5-20-9)4-14-10(6-21)15-13/h3-4,9,21H,5-6H2,1-2H3,(H,14,15,16).
What are the key properties of [4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(sulfanylmethyl)pyrimidin-5-yl]-(oxiran-2-yl)methanone?
[4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(sulfanylmethyl)pyrimidin-5-yl]-(oxiran-2-yl)methanone has a molecular weight of 305.36 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(sulfanylmethyl)pyrimidin-5-yl]-(oxiran-2-yl)methanone is sourced from PubChem (CID 89266428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).