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

C13H13N5O — CID 135434891

IUPAC6-oxo-2-(propylamino)-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
SMILESCCCNc1nc(-c2cccnc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H13N5O/c1-2-5-16-13-17-11(9-4-3-6-15-8-9)10(7-14)12(19)18-13/h3-4,6,8H,2,5H2,1H3,(H2,16,17,18,19)
InChIKeyQVRPSHMKZSPDEM-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.53
Rot. Bonds4

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

6-oxo-2-(propylamino)-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile (PubChem CID 135434891) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 6-oxo-2-(propylamino)-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-2-(propylamino)-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
PubChem CID135434891
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name6-oxo-2-(propylamino)-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
SMILESCCCNc1nc(-c2cccnc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H13N5O/c1-2-5-16-13-17-11(9-4-3-6-15-8-9)10(7-14)12(19)18-13/h3-4,6,8H,2,5H2,1H3,(H2,16,17,18,19)
InChIKeyQVRPSHMKZSPDEM-UHFFFAOYSA-N
XLogP1.53
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-(propylamino)-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-oxo-2-(propylamino)-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile (CID 135434891) is 6-oxo-2-(propylamino)-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-oxo-2-(propylamino)-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-oxo-2-(propylamino)-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile is CCCNc1nc(-c2cccnc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 6-oxo-2-(propylamino)-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile?
The InChIKey is QVRPSHMKZSPDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-2-5-16-13-17-11(9-4-3-6-15-8-9)10(7-14)12(19)18-13/h3-4,6,8H,2,5H2,1H3,(H2,16,17,18,19).
What are the key properties of 6-oxo-2-(propylamino)-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile?
6-oxo-2-(propylamino)-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile has a molecular weight of 255.28 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-(propylamino)-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).