5-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pentanenitrile

C15H14N4O — CID 133299937

IUPAC5-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pentanenitrile
SMILESN#CCCCCNc1ncnc2c1oc1ccccc12
InChIInChI=1S/C15H14N4O/c16-8-4-1-5-9-17-15-14-13(18-10-19-15)11-6-2-3-7-12(11)20-14/h2-3,6-7,10H,1,4-5,9H2,(H,17,18,19)
InChIKeyZZFVUNIDBLQXGJ-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.48
Rot. Bonds5

About 5-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pentanenitrile

5-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pentanenitrile (PubChem CID 133299937) has the molecular formula C15H14N4O and a molecular weight of 266.30 g/mol. Its IUPAC name is 5-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pentanenitrile.

Molecular Properties

Compound Name5-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pentanenitrile
PubChem CID133299937
Molecular FormulaC15H14N4O
Molecular Weight266.30 g/mol
Exact Mass266.12
IUPAC Name5-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pentanenitrile
SMILESN#CCCCCNc1ncnc2c1oc1ccccc12
InChIInChI=1S/C15H14N4O/c16-8-4-1-5-9-17-15-14-13(18-10-19-15)11-6-2-3-7-12(11)20-14/h2-3,6-7,10H,1,4-5,9H2,(H,17,18,19)
InChIKeyZZFVUNIDBLQXGJ-UHFFFAOYSA-N
XLogP3.48
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine
CID 8005233
4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]benzonitrile
CID 91641638
N-[2-(benzenesulfonyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 75415291
N-(2-piperidin-1-ylethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 3599381
N-propan-2-yl-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 4678850
3-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-N-benzylpropanamide
CID 133279534
N-[(2R)-2-ethylhexyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 2311028
N-[2-(4-methylpyrazol-1-yl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 133281821
N-[(3-fluoro-4-methylphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 134032116
3-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-2,2-dimethylpropanamide
CID 60507824
N-[[(2R)-oxolan-2-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 2067836
N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 55346983

Frequently Asked Questions

What is the IUPAC name of 5-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pentanenitrile?
The IUPAC name of 5-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pentanenitrile (CID 133299937) is 5-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pentanenitrile.
What is the SMILES notation for 5-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pentanenitrile?
The canonical SMILES for 5-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pentanenitrile is N#CCCCCNc1ncnc2c1oc1ccccc12.
What is the InChIKey of 5-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pentanenitrile?
The InChIKey is ZZFVUNIDBLQXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O/c16-8-4-1-5-9-17-15-14-13(18-10-19-15)11-6-2-3-7-12(11)20-14/h2-3,6-7,10H,1,4-5,9H2,(H,17,18,19).
What are the key properties of 5-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pentanenitrile?
5-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pentanenitrile has a molecular weight of 266.30 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pentanenitrile is sourced from PubChem (CID 133299937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).