6-[(2-methylpropan-2-yl)oxy]pyrimidine-4-carbonitrile

C9H11N3O — CID 126980977

IUPAC6-[(2-methylpropan-2-yl)oxy]pyrimidine-4-carbonitrile
SMILESCC(C)(C)Oc1cc(C#N)ncn1
InChIInChI=1S/C9H11N3O/c1-9(2,3)13-8-4-7(5-10)11-6-12-8/h4,6H,1-3H3
InChIKeyGUXGXUCCMFBBRX-UHFFFAOYSA-N
MW177.21 g/mol
LogP1.53
Rot. Bonds1

About 6-[(2-methylpropan-2-yl)oxy]pyrimidine-4-carbonitrile

6-[(2-methylpropan-2-yl)oxy]pyrimidine-4-carbonitrile (PubChem CID 126980977) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 6-[(2-methylpropan-2-yl)oxy]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-[(2-methylpropan-2-yl)oxy]pyrimidine-4-carbonitrile
PubChem CID126980977
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name6-[(2-methylpropan-2-yl)oxy]pyrimidine-4-carbonitrile
SMILESCC(C)(C)Oc1cc(C#N)ncn1
InChIInChI=1S/C9H11N3O/c1-9(2,3)13-8-4-7(5-10)11-6-12-8/h4,6H,1-3H3
InChIKeyGUXGXUCCMFBBRX-UHFFFAOYSA-N
XLogP1.53
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylpropan-2-yl)oxy]pyrimidine-4-carbonitrile?
The IUPAC name of 6-[(2-methylpropan-2-yl)oxy]pyrimidine-4-carbonitrile (CID 126980977) is 6-[(2-methylpropan-2-yl)oxy]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-[(2-methylpropan-2-yl)oxy]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-[(2-methylpropan-2-yl)oxy]pyrimidine-4-carbonitrile is CC(C)(C)Oc1cc(C#N)ncn1.
What is the InChIKey of 6-[(2-methylpropan-2-yl)oxy]pyrimidine-4-carbonitrile?
The InChIKey is GUXGXUCCMFBBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-9(2,3)13-8-4-7(5-10)11-6-12-8/h4,6H,1-3H3.
What are the key properties of 6-[(2-methylpropan-2-yl)oxy]pyrimidine-4-carbonitrile?
6-[(2-methylpropan-2-yl)oxy]pyrimidine-4-carbonitrile has a molecular weight of 177.21 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylpropan-2-yl)oxy]pyrimidine-4-carbonitrile is sourced from PubChem (CID 126980977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).