3-[6-[furan-2-ylmethyl(methyl)amino]pyrimidin-4-yl]benzonitrile

C17H14N4O — CID 3233580

IUPAC3-[6-[furan-2-ylmethyl(methyl)amino]pyrimidin-4-yl]benzonitrile
SMILESCN(Cc1ccco1)c1cc(-c2cccc(C#N)c2)ncn1
InChIInChI=1S/C17H14N4O/c1-21(11-15-6-3-7-22-15)17-9-16(19-12-20-17)14-5-2-4-13(8-14)10-18/h2-9,12H,11H2,1H3
InChIKeyHXRYBEIWEUJRFW-UHFFFAOYSA-N
MW290.33 g/mol
LogP3.24
Rot. Bonds4

About 3-[6-[furan-2-ylmethyl(methyl)amino]pyrimidin-4-yl]benzonitrile

3-[6-[furan-2-ylmethyl(methyl)amino]pyrimidin-4-yl]benzonitrile (PubChem CID 3233580) has the molecular formula C17H14N4O and a molecular weight of 290.33 g/mol. Its IUPAC name is 3-[6-[furan-2-ylmethyl(methyl)amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[6-[furan-2-ylmethyl(methyl)amino]pyrimidin-4-yl]benzonitrile
PubChem CID3233580
Molecular FormulaC17H14N4O
Molecular Weight290.33 g/mol
Exact Mass290.12
IUPAC Name3-[6-[furan-2-ylmethyl(methyl)amino]pyrimidin-4-yl]benzonitrile
SMILESCN(Cc1ccco1)c1cc(-c2cccc(C#N)c2)ncn1
InChIInChI=1S/C17H14N4O/c1-21(11-15-6-3-7-22-15)17-9-16(19-12-20-17)14-5-2-4-13(8-14)10-18/h2-9,12H,11H2,1H3
InChIKeyHXRYBEIWEUJRFW-UHFFFAOYSA-N
XLogP3.24
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[furan-2-ylmethyl(methyl)amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[6-[furan-2-ylmethyl(methyl)amino]pyrimidin-4-yl]benzonitrile (CID 3233580) is 3-[6-[furan-2-ylmethyl(methyl)amino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[6-[furan-2-ylmethyl(methyl)amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[6-[furan-2-ylmethyl(methyl)amino]pyrimidin-4-yl]benzonitrile is CN(Cc1ccco1)c1cc(-c2cccc(C#N)c2)ncn1.
What is the InChIKey of 3-[6-[furan-2-ylmethyl(methyl)amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is HXRYBEIWEUJRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O/c1-21(11-15-6-3-7-22-15)17-9-16(19-12-20-17)14-5-2-4-13(8-14)10-18/h2-9,12H,11H2,1H3.
What are the key properties of 3-[6-[furan-2-ylmethyl(methyl)amino]pyrimidin-4-yl]benzonitrile?
3-[6-[furan-2-ylmethyl(methyl)amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 290.33 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[furan-2-ylmethyl(methyl)amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 3233580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).