3-methoxy-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile

C15H16N4O2 — CID 80866910

IUPAC3-methoxy-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile
SMILESCCCNc1cc(Oc2ccc(C#N)cc2OC)ncn1
InChIInChI=1S/C15H16N4O2/c1-3-6-17-14-8-15(19-10-18-14)21-12-5-4-11(9-16)7-13(12)20-2/h4-5,7-8,10H,3,6H2,1-2H3,(H,17,18,19)
InChIKeyLGLATWMZQBADAG-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.97
Rot. Bonds6

About 3-methoxy-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile

3-methoxy-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile (PubChem CID 80866910) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-methoxy-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile
PubChem CID80866910
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name3-methoxy-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile
SMILESCCCNc1cc(Oc2ccc(C#N)cc2OC)ncn1
InChIInChI=1S/C15H16N4O2/c1-3-6-17-14-8-15(19-10-18-14)21-12-5-4-11(9-16)7-13(12)20-2/h4-5,7-8,10H,3,6H2,1-2H3,(H,17,18,19)
InChIKeyLGLATWMZQBADAG-UHFFFAOYSA-N
XLogP2.97
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile
CID 80862938
3,5-dimethyl-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile
CID 80863050
4-[[6-(ethylamino)-2-pyridinyl]oxy]-3-methoxybenzonitrile
CID 80863266
3-[6-(ethylamino)pyrimidin-4-yl]-4-methoxybenzonitrile
CID 106951523
6-(4-bromo-2-fluorophenoxy)-N-propylpyrimidin-4-amine
CID 80881442
3-fluoro-4-[2-methyl-6-(propylamino)pyrimidin-4-yl]oxybenzonitrile
CID 107669782
3-methoxy-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile
CID 80610430
6-(2-methyl-5-nitrophenoxy)-N-propylpyrimidin-4-amine
CID 80878863
3-methoxy-4-[[6-(propylamino)pyrazin-2-yl]amino]benzonitrile
CID 104850186
3-fluoro-4-(6-hydrazinylpyrimidin-4-yl)oxybenzonitrile
CID 107669861
N-propyl-6-quinolin-8-yloxypyrimidin-4-amine
CID 80874681
4-(3-ethoxypropoxy)-3-methoxybenzonitrile
CID 65175346

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 3-methoxy-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile (CID 80866910) is 3-methoxy-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 3-methoxy-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 3-methoxy-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile is CCCNc1cc(Oc2ccc(C#N)cc2OC)ncn1.
What is the InChIKey of 3-methoxy-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile?
The InChIKey is LGLATWMZQBADAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-3-6-17-14-8-15(19-10-18-14)21-12-5-4-11(9-16)7-13(12)20-2/h4-5,7-8,10H,3,6H2,1-2H3,(H,17,18,19).
What are the key properties of 3-methoxy-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile?
3-methoxy-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile has a molecular weight of 284.32 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[6-(propylamino)pyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 80866910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).