3-[5-methyl-6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]oxybenzonitrile

C16H18N4O — CID 80988952

IUPAC3-[5-methyl-6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]oxybenzonitrile
SMILESCNc1nc(C(C)C)nc(Oc2cccc(C#N)c2)c1C
InChIInChI=1S/C16H18N4O/c1-10(2)14-19-15(18-4)11(3)16(20-14)21-13-7-5-6-12(8-13)9-17/h5-8,10H,1-4H3,(H,18,19,20)
InChIKeyTVDXPCQMFXJSHL-UHFFFAOYSA-N
MW282.35 g/mol
LogP3.61
Rot. Bonds4

About 3-[5-methyl-6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]oxybenzonitrile

3-[5-methyl-6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]oxybenzonitrile (PubChem CID 80988952) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-[5-methyl-6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[5-methyl-6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]oxybenzonitrile
PubChem CID80988952
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name3-[5-methyl-6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]oxybenzonitrile
SMILESCNc1nc(C(C)C)nc(Oc2cccc(C#N)c2)c1C
InChIInChI=1S/C16H18N4O/c1-10(2)14-19-15(18-4)11(3)16(20-14)21-13-7-5-6-12(8-13)9-17/h5-8,10H,1-4H3,(H,18,19,20)
InChIKeyTVDXPCQMFXJSHL-UHFFFAOYSA-N
XLogP3.61
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile
CID 80972858
N-ethyl-6-(3-iodophenoxy)-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 80989119
3-(6-amino-2-propan-2-ylpyrimidin-4-yl)oxybenzonitrile
CID 80965673
6-(5-bromo-2-methylphenoxy)-N,5-dimethyl-2-propan-2-ylpyrimidin-4-amine
CID 107287481
6-(5-chloro-2-methylphenoxy)-N,5-dimethyl-2-propan-2-ylpyrimidin-4-amine
CID 80990394
3-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzonitrile
CID 130395939
3-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)oxy](13C,15N)benzonitrile
CID 10611771
3-[6-(methylamino)-5-propylpyrimidin-4-yl]oxybenzonitrile
CID 80863215
4-chloro-5-methyl-6-(3-methylphenoxy)-2-propan-2-ylpyrimidine
CID 80973136
N,2,5-trimethyl-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine
CID 80874515
3-[6-methyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile
CID 103331695
6-(1-ethylpyrazol-4-yl)oxy-N,5-dimethyl-2-propan-2-ylpyrimidin-4-amine
CID 116805921

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 3-[5-methyl-6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]oxybenzonitrile (CID 80988952) is 3-[5-methyl-6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 3-[5-methyl-6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 3-[5-methyl-6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]oxybenzonitrile is CNc1nc(C(C)C)nc(Oc2cccc(C#N)c2)c1C.
What is the InChIKey of 3-[5-methyl-6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]oxybenzonitrile?
The InChIKey is TVDXPCQMFXJSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-10(2)14-19-15(18-4)11(3)16(20-14)21-13-7-5-6-12(8-13)9-17/h5-8,10H,1-4H3,(H,18,19,20).
What are the key properties of 3-[5-methyl-6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]oxybenzonitrile?
3-[5-methyl-6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]oxybenzonitrile has a molecular weight of 282.35 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-6-(methylamino)-2-propan-2-ylpyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 80988952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).