2-(octylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile

C18H23N5O — CID 135401026

IUPAC2-(octylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
SMILESCCCCCCCCNc1nc(-c2cccnc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C18H23N5O/c1-2-3-4-5-6-7-11-21-18-22-16(14-9-8-10-20-13-14)15(12-19)17(24)23-18/h8-10,13H,2-7,11H2,1H3,(H2,21,22,23,24)
InChIKeyBOSSANJTYVSPCR-UHFFFAOYSA-N
MW325.42 g/mol
LogP3.48
Rot. Bonds9

About 2-(octylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile

2-(octylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile (PubChem CID 135401026) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 2-(octylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(octylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
PubChem CID135401026
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name2-(octylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
SMILESCCCCCCCCNc1nc(-c2cccnc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C18H23N5O/c1-2-3-4-5-6-7-11-21-18-22-16(14-9-8-10-20-13-14)15(12-19)17(24)23-18/h8-10,13H,2-7,11H2,1H3,(H2,21,22,23,24)
InChIKeyBOSSANJTYVSPCR-UHFFFAOYSA-N
XLogP3.48
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(octylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(octylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile (CID 135401026) is 2-(octylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(octylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(octylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile is CCCCCCCCNc1nc(-c2cccnc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-(octylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile?
The InChIKey is BOSSANJTYVSPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-2-3-4-5-6-7-11-21-18-22-16(14-9-8-10-20-13-14)15(12-19)17(24)23-18/h8-10,13H,2-7,11H2,1H3,(H2,21,22,23,24).
What are the key properties of 2-(octylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile?
2-(octylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile has a molecular weight of 325.42 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135401026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).