5-[[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-4-yl]oxy]benzene-1,3-dicarbonitrile

C21H21N3O2 — CID 44611990

About 5-[[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-4-yl]oxy]benzene-1,3-dicarbonitrile

5-[[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-4-yl]oxy]benzene-1,3-dicarbonitrile (PubChem CID 44611990) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 5-[[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-4-yl]oxy]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-4-yl]oxy]benzene-1,3-dicarbonitrile
• PubChem CID: 44611990
• Molecular Formula: C21H21N3O2
• Molecular Weight: 347.42 g/mol
• Exact Mass: 347.16
• IUPAC Name: 5-[[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-4-yl]oxy]benzene-1,3-dicarbonitrile
• SMILES: Cc1[nH]c(=O)c(C(C)C)c(Oc2cc(C#N)cc(C#N)c2)c1CC1CC1
• InChI: InChI=1S/C21H21N3O2/c1-12(2)19-20(18(9-14-4-5-14)13(3)24-21(19)25)26-17-7-15(10-22)6-16(8-17)11-23/h6-8,12,14H,4-5,9H2,1-3H3,(H,24,25)
• InChIKey: XKRDSKVYZZLEOP-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 89.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.42
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-4-yl]oxy]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-4-yl]oxy]benzene-1,3-dicarbonitrile (CID 44611990) is 5-[[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-4-yl]oxy]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-4-yl]oxy]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-4-yl]oxy]benzene-1,3-dicarbonitrile is Cc1[nH]c(=O)c(C(C)C)c(Oc2cc(C#N)cc(C#N)c2)c1CC1CC1.

What is the InChIKey of 5-[[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-4-yl]oxy]benzene-1,3-dicarbonitrile?

The InChIKey is XKRDSKVYZZLEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-12(2)19-20(18(9-14-4-5-14)13(3)24-21(19)25)26-17-7-15(10-22)6-16(8-17)11-23/h6-8,12,14H,4-5,9H2,1-3H3,(H,24,25).

What are the key properties of 5-[[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-4-yl]oxy]benzene-1,3-dicarbonitrile?

5-[[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-4-yl]oxy]benzene-1,3-dicarbonitrile has a molecular weight of 347.42 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-4-yl]oxy]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 44611990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).