3,5-dimethyl-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile

C16H18N4O — CID 80863050

IUPAC3,5-dimethyl-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile
SMILESCCCNc1cc(Oc2c(C)cc(C#N)cc2C)ncn1
InChIInChI=1S/C16H18N4O/c1-4-5-18-14-8-15(20-10-19-14)21-16-11(2)6-13(9-17)7-12(16)3/h6-8,10H,4-5H2,1-3H3,(H,18,19,20)
InChIKeyONJGRYVKZDADSN-UHFFFAOYSA-N
MW282.35 g/mol
LogP3.58
Rot. Bonds5

About 3,5-dimethyl-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile

3,5-dimethyl-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile (PubChem CID 80863050) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 3,5-dimethyl-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile
PubChem CID80863050
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name3,5-dimethyl-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile
SMILESCCCNc1cc(Oc2c(C)cc(C#N)cc2C)ncn1
InChIInChI=1S/C16H18N4O/c1-4-5-18-14-8-15(20-10-19-14)21-16-11(2)6-13(9-17)7-12(16)3/h6-8,10H,4-5H2,1-3H3,(H,18,19,20)
InChIKeyONJGRYVKZDADSN-UHFFFAOYSA-N
XLogP3.58
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile
CID 80866910
4-(6-fluoropyrimidin-4-yl)oxy-3,5-dimethylbenzonitrile
CID 113305656
2-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile
CID 80862938
4-[[6-(ethylamino)-2-pyridinyl]oxy]-3,5-dimethylbenzonitrile
CID 80876672
N-ethyl-6-(2,3,6-trimethylphenoxy)pyrimidin-4-amine
CID 80875006
6-(2-methyl-5-nitrophenoxy)-N-propylpyrimidin-4-amine
CID 80878863
6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-N-propylpyrimidin-4-amine
CID 106598602
6-(2-methylpropoxy)-N-propylpyrimidin-4-amine
CID 80860454
N-propyl-6-[4-(trifluoromethyl)phenoxy]pyrimidin-4-amine
CID 80866351
6-(4-methylsulfonylphenoxy)-N-propylpyrimidin-4-amine
CID 80874772
6-(3-propan-2-ylphenoxy)-N-propylpyrimidin-4-amine
CID 80863993
6-(4-bromo-2-fluorophenoxy)-N-propylpyrimidin-4-amine
CID 80881442

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 3,5-dimethyl-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile (CID 80863050) is 3,5-dimethyl-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 3,5-dimethyl-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 3,5-dimethyl-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile is CCCNc1cc(Oc2c(C)cc(C#N)cc2C)ncn1.
What is the InChIKey of 3,5-dimethyl-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile?
The InChIKey is ONJGRYVKZDADSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-4-5-18-14-8-15(20-10-19-14)21-16-11(2)6-13(9-17)7-12(16)3/h6-8,10H,4-5H2,1-3H3,(H,18,19,20).
What are the key properties of 3,5-dimethyl-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile?
3,5-dimethyl-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile has a molecular weight of 282.35 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 80863050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).