2,2-dimethyl-3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile

C13H13N5O — CID 106526488

IUPAC2,2-dimethyl-3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
SMILESCc1nccc(-c2noc(C3C(C#N)C3(C)C)n2)n1
InChIInChI=1S/C13H13N5O/c1-7-15-5-4-9(16-7)11-17-12(19-18-11)10-8(6-14)13(10,2)3/h4-5,8,10H,1-3H3
InChIKeyRVOBWLWDCPTNKT-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.10
Rot. Bonds2

About 2,2-dimethyl-3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile

2,2-dimethyl-3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile (PubChem CID 106526488) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
PubChem CID106526488
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name2,2-dimethyl-3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
SMILESCc1nccc(-c2noc(C3C(C#N)C3(C)C)n2)n1
InChIInChI=1S/C13H13N5O/c1-7-15-5-4-9(16-7)11-17-12(19-18-11)10-8(6-14)13(10,2)3/h4-5,8,10H,1-3H3
InChIKeyRVOBWLWDCPTNKT-UHFFFAOYSA-N
XLogP2.10
TPSA88.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 2,2-dimethyl-3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile (CID 106526488) is 2,2-dimethyl-3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 2,2-dimethyl-3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 2,2-dimethyl-3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile is Cc1nccc(-c2noc(C3C(C#N)C3(C)C)n2)n1.
What is the InChIKey of 2,2-dimethyl-3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?
The InChIKey is RVOBWLWDCPTNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-7-15-5-4-9(16-7)11-17-12(19-18-11)10-8(6-14)13(10,2)3/h4-5,8,10H,1-3H3.
What are the key properties of 2,2-dimethyl-3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?
2,2-dimethyl-3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile has a molecular weight of 255.28 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 106526488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).