4-tert-butylperoxy-2-methylpyrimidine-5-carbonitrile

C10H13N3O2 — CID 12677182

IUPAC4-tert-butylperoxy-2-methylpyrimidine-5-carbonitrile
SMILESCc1ncc(C#N)c(OOC(C)(C)C)n1
InChIInChI=1S/C10H13N3O2/c1-7-12-6-8(5-11)9(13-7)14-15-10(2,3)4/h6H,1-4H3
InChIKeyRUPMWIIYVKJPJB-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.77
Rot. Bonds2

About 4-tert-butylperoxy-2-methylpyrimidine-5-carbonitrile

4-tert-butylperoxy-2-methylpyrimidine-5-carbonitrile (PubChem CID 12677182) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is 4-tert-butylperoxy-2-methylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-tert-butylperoxy-2-methylpyrimidine-5-carbonitrile
PubChem CID12677182
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name4-tert-butylperoxy-2-methylpyrimidine-5-carbonitrile
SMILESCc1ncc(C#N)c(OOC(C)(C)C)n1
InChIInChI=1S/C10H13N3O2/c1-7-12-6-8(5-11)9(13-7)14-15-10(2,3)4/h6H,1-4H3
InChIKeyRUPMWIIYVKJPJB-UHFFFAOYSA-N
XLogP1.77
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-prop-2-ynoxypyrimidine-5-carbonitrile
CID 130541170
4-(2-fluoro-3-methylphenoxy)-2-methylpyrimidine-5-carbonitrile
CID 112755295
2-methyl-4-(trifluoromethyl)pyrimidine-5-carbonitrile
CID 82655671
4-(2-amino-3-methylphenoxy)-2-methylpyrimidine-5-carbonitrile
CID 112755953
4-(3-bromophenoxy)-2-methylpyrimidine-5-carbonitrile
CID 112755249
4-[(5-ethyl-1,3-thiazol-2-yl)methylamino]-2-methylpyrimidine-5-carbonitrile
CID 112755210
2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 82652088
4-(1-hydroxypropan-2-ylamino)-2-methylpyrimidine-5-carbonitrile
CID 130541073
methyl 4-[[(5-cyano-2-methylpyrimidin-4-yl)amino]methyl]benzoate
CID 71173554
2,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 82411692
2,6-dimethylfuro[2,3-d]pyrimidine-5-carbonitrile
CID 82411697
4-tert-butyl-6-methylquinoline-3-carbonitrile
CID 105482297

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylperoxy-2-methylpyrimidine-5-carbonitrile?
The IUPAC name of 4-tert-butylperoxy-2-methylpyrimidine-5-carbonitrile (CID 12677182) is 4-tert-butylperoxy-2-methylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-tert-butylperoxy-2-methylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-tert-butylperoxy-2-methylpyrimidine-5-carbonitrile is Cc1ncc(C#N)c(OOC(C)(C)C)n1.
What is the InChIKey of 4-tert-butylperoxy-2-methylpyrimidine-5-carbonitrile?
The InChIKey is RUPMWIIYVKJPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-7-12-6-8(5-11)9(13-7)14-15-10(2,3)4/h6H,1-4H3.
What are the key properties of 4-tert-butylperoxy-2-methylpyrimidine-5-carbonitrile?
4-tert-butylperoxy-2-methylpyrimidine-5-carbonitrile has a molecular weight of 207.23 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylperoxy-2-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 12677182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).