2-[2,6-di(propan-2-yl)pyrimidin-4-yl]oxyacetonitrile

C12H17N3O — CID 95923462

IUPAC2-[2,6-di(propan-2-yl)pyrimidin-4-yl]oxyacetonitrile
SMILESCC(C)c1cc(OCC#N)nc(C(C)C)n1
InChIInChI=1S/C12H17N3O/c1-8(2)10-7-11(16-6-5-13)15-12(14-10)9(3)4/h7-9H,6H2,1-4H3
InChIKeyLXZSMFIEXZCTHU-UHFFFAOYSA-N
MW219.29 g/mol
LogP2.63
Rot. Bonds4

About 2-[2,6-di(propan-2-yl)pyrimidin-4-yl]oxyacetonitrile

2-[2,6-di(propan-2-yl)pyrimidin-4-yl]oxyacetonitrile (PubChem CID 95923462) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 2-[2,6-di(propan-2-yl)pyrimidin-4-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[2,6-di(propan-2-yl)pyrimidin-4-yl]oxyacetonitrile
PubChem CID95923462
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name2-[2,6-di(propan-2-yl)pyrimidin-4-yl]oxyacetonitrile
SMILESCC(C)c1cc(OCC#N)nc(C(C)C)n1
InChIInChI=1S/C12H17N3O/c1-8(2)10-7-11(16-6-5-13)15-12(14-10)9(3)4/h7-9H,6H2,1-4H3
InChIKeyLXZSMFIEXZCTHU-UHFFFAOYSA-N
XLogP2.63
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-propan-2-ylpyrimidin-5-yl)oxyacetonitrile
CID 176649876
(2-propan-2-yl-6-prop-2-ynoxypyrimidin-4-yl)hydrazine
CID 80968837
3-(4-tert-butylphenyl)-5-[[2,6-di(propan-2-yl)pyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole
CID 95923485
1-[4-[2,6-di(propan-2-yl)pyrimidin-4-yl]oxyphenyl]ethanone
CID 133407215
2-[5-(2-hydroxyethyl)-6-methyl-2-propan-2-ylpyrimidin-4-yl]oxyacetonitrile
CID 95923052
N-ethyl-2,6-di(propan-2-yl)pyrimidin-4-amine
CID 62191637
dihydroxy-[(2-propan-2-yl-6-prop-2-ynoxypyrimidin-4-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane
CID 161222283
4-ethoxy-6-propan-2-ylpyrimidine-2-carbaldehyde
CID 83878852
2-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)oxyacetonitrile
CID 95923153
2-[4-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxyphenyl]acetonitrile
CID 80965676
6-(3-methoxypropoxy)-2-propan-2-ylpyrimidin-4-amine
CID 80965218
N-methyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-propan-2-ylpyrimidin-4-amine
CID 80963004

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-di(propan-2-yl)pyrimidin-4-yl]oxyacetonitrile?
The IUPAC name of 2-[2,6-di(propan-2-yl)pyrimidin-4-yl]oxyacetonitrile (CID 95923462) is 2-[2,6-di(propan-2-yl)pyrimidin-4-yl]oxyacetonitrile.
What is the SMILES notation for 2-[2,6-di(propan-2-yl)pyrimidin-4-yl]oxyacetonitrile?
The canonical SMILES for 2-[2,6-di(propan-2-yl)pyrimidin-4-yl]oxyacetonitrile is CC(C)c1cc(OCC#N)nc(C(C)C)n1.
What is the InChIKey of 2-[2,6-di(propan-2-yl)pyrimidin-4-yl]oxyacetonitrile?
The InChIKey is LXZSMFIEXZCTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-8(2)10-7-11(16-6-5-13)15-12(14-10)9(3)4/h7-9H,6H2,1-4H3.
What are the key properties of 2-[2,6-di(propan-2-yl)pyrimidin-4-yl]oxyacetonitrile?
2-[2,6-di(propan-2-yl)pyrimidin-4-yl]oxyacetonitrile has a molecular weight of 219.29 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-di(propan-2-yl)pyrimidin-4-yl]oxyacetonitrile is sourced from PubChem (CID 95923462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).