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

C14H15N5O — CID 135434888

IUPAC2-(butylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
SMILESCCCCNc1nc(-c2cccnc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C14H15N5O/c1-2-3-7-17-14-18-12(10-5-4-6-16-9-10)11(8-15)13(20)19-14/h4-6,9H,2-3,7H2,1H3,(H2,17,18,19,20)
InChIKeyPJRWUUGEHBYRNQ-UHFFFAOYSA-N
MW269.31 g/mol
LogP1.92
Rot. Bonds5

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

2-(butylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile (PubChem CID 135434888) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is 2-(butylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(butylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
PubChem CID135434888
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name2-(butylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
SMILESCCCCNc1nc(-c2cccnc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C14H15N5O/c1-2-3-7-17-14-18-12(10-5-4-6-16-9-10)11(8-15)13(20)19-14/h4-6,9H,2-3,7H2,1H3,(H2,17,18,19,20)
InChIKeyPJRWUUGEHBYRNQ-UHFFFAOYSA-N
XLogP1.92
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.92
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-(butylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(butylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile (CID 135434888) is 2-(butylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(butylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(butylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile is CCCCNc1nc(-c2cccnc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-(butylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile?
The InChIKey is PJRWUUGEHBYRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O/c1-2-3-7-17-14-18-12(10-5-4-6-16-9-10)11(8-15)13(20)19-14/h4-6,9H,2-3,7H2,1H3,(H2,17,18,19,20).
What are the key properties of 2-(butylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile?
2-(butylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile has a molecular weight of 269.31 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).