4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]benzonitrile

C18H12N4O — CID 91641638

IUPAC4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ncnc3c2oc2ccccc23)cc1
InChIInChI=1S/C18H12N4O/c19-9-12-5-7-13(8-6-12)10-20-18-17-16(21-11-22-18)14-3-1-2-4-15(14)23-17/h1-8,11H,10H2,(H,20,21,22)
InChIKeyREXZDKFLFMHIGD-UHFFFAOYSA-N
MW300.32 g/mol
LogP3.86
Rot. Bonds3

About 4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]benzonitrile

4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]benzonitrile (PubChem CID 91641638) has the molecular formula C18H12N4O and a molecular weight of 300.32 g/mol. Its IUPAC name is 4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]benzonitrile
PubChem CID91641638
Molecular FormulaC18H12N4O
Molecular Weight300.32 g/mol
Exact Mass300.10
IUPAC Name4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ncnc3c2oc2ccccc23)cc1
InChIInChI=1S/C18H12N4O/c19-9-12-5-7-13(8-6-12)10-20-18-17-16(21-11-22-18)14-3-1-2-4-15(14)23-17/h1-8,11H,10H2,(H,20,21,22)
InChIKeyREXZDKFLFMHIGD-UHFFFAOYSA-N
XLogP3.86
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]benzonitrile?
The IUPAC name of 4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]benzonitrile (CID 91641638) is 4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]benzonitrile.
What is the SMILES notation for 4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]benzonitrile?
The canonical SMILES for 4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]benzonitrile is N#Cc1ccc(CNc2ncnc3c2oc2ccccc23)cc1.
What is the InChIKey of 4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]benzonitrile?
The InChIKey is REXZDKFLFMHIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O/c19-9-12-5-7-13(8-6-12)10-20-18-17-16(21-11-22-18)14-3-1-2-4-15(14)23-17/h1-8,11H,10H2,(H,20,21,22).
What are the key properties of 4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]benzonitrile?
4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]benzonitrile has a molecular weight of 300.32 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]benzonitrile is sourced from PubChem (CID 91641638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).