2-(azepan-1-yl)-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile

C15H16N4O2 — CID 136694321

IUPAC2-(azepan-1-yl)-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccco2)nc(N2CCCCCC2)[nH]c1=O
InChIInChI=1S/C15H16N4O2/c16-10-11-13(12-6-5-9-21-12)17-15(18-14(11)20)19-7-3-1-2-4-8-19/h5-6,9H,1-4,7-8H2,(H,17,18,20)
InChIKeyGMCILAUAWRPMOE-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.28
Rot. Bonds2

About 2-(azepan-1-yl)-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-(azepan-1-yl)-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 136694321) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID136694321
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name2-(azepan-1-yl)-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccco2)nc(N2CCCCCC2)[nH]c1=O
InChIInChI=1S/C15H16N4O2/c16-10-11-13(12-6-5-9-21-12)17-15(18-14(11)20)19-7-3-1-2-4-8-19/h5-6,9H,1-4,7-8H2,(H,17,18,20)
InChIKeyGMCILAUAWRPMOE-UHFFFAOYSA-N
XLogP2.28
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

4-(furan-2-yl)-2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 155815201
4-(5-bromofuran-2-yl)-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136694285
4-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135434925
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135895055
3,4-bis(furan-2-yl)-6-oxo-1H-pyridazine-5-carbonitrile
CID 10106289
2-morpholin-4-yl-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile
CID 135448837
N-benzyl-2-[[5-cyano-4-(furan-2-yl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135441555
2-(azepan-1-yl)-5-methyl-4-phenyl-1H-pyrimidin-6-one
CID 136764405
4-(furan-2-yl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile
CID 82080953
4-(furan-2-yl)-2-hydrazinyl-1-methyl-6-oxopyrimidine-5-carbonitrile
CID 45028806
4-(2-fluorophenyl)-6-(furan-2-yl)-2-piperidin-1-ylpyridine-3-carbonitrile
CID 11725245
4-[4-(azepan-1-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588338

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(azepan-1-yl)-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 136694321) is 2-(azepan-1-yl)-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(azepan-1-yl)-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(azepan-1-yl)-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccco2)nc(N2CCCCCC2)[nH]c1=O.
What is the InChIKey of 2-(azepan-1-yl)-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is GMCILAUAWRPMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c16-10-11-13(12-6-5-9-21-12)17-15(18-14(11)20)19-7-3-1-2-4-8-19/h5-6,9H,1-4,7-8H2,(H,17,18,20).
What are the key properties of 2-(azepan-1-yl)-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(azepan-1-yl)-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 284.32 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 136694321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).