3-[2-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]acetyl]benzonitrile

C19H15N5O2 — CID 59793933

IUPAC3-[2-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]acetyl]benzonitrile
SMILESCn1c(NCC(=O)c2cccc(C#N)c2)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C19H15N5O2/c1-24-18(26)10-16(14-5-7-21-8-6-14)23-19(24)22-12-17(25)15-4-2-3-13(9-15)11-20/h2-10H,12H2,1H3,(H,22,23)
InChIKeyZQDSZRQZASMIJD-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.01
Rot. Bonds5

About 3-[2-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]acetyl]benzonitrile

3-[2-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]acetyl]benzonitrile (PubChem CID 59793933) has the molecular formula C19H15N5O2 and a molecular weight of 345.36 g/mol. Its IUPAC name is 3-[2-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]acetyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]acetyl]benzonitrile
PubChem CID59793933
Molecular FormulaC19H15N5O2
Molecular Weight345.36 g/mol
Exact Mass345.12
IUPAC Name3-[2-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]acetyl]benzonitrile
SMILESCn1c(NCC(=O)c2cccc(C#N)c2)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C19H15N5O2/c1-24-18(26)10-16(14-5-7-21-8-6-14)23-19(24)22-12-17(25)15-4-2-3-13(9-15)11-20/h2-10H,12H2,1H3,(H,22,23)
InChIKeyZQDSZRQZASMIJD-UHFFFAOYSA-N
XLogP2.01
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]acetyl]benzonitrile?
The IUPAC name of 3-[2-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]acetyl]benzonitrile (CID 59793933) is 3-[2-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]acetyl]benzonitrile.
What is the SMILES notation for 3-[2-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]acetyl]benzonitrile?
The canonical SMILES for 3-[2-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]acetyl]benzonitrile is Cn1c(NCC(=O)c2cccc(C#N)c2)nc(-c2ccncc2)cc1=O.
What is the InChIKey of 3-[2-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]acetyl]benzonitrile?
The InChIKey is ZQDSZRQZASMIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2/c1-24-18(26)10-16(14-5-7-21-8-6-14)23-19(24)22-12-17(25)15-4-2-3-13(9-15)11-20/h2-10H,12H2,1H3,(H,22,23).
What are the key properties of 3-[2-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]acetyl]benzonitrile?
3-[2-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]acetyl]benzonitrile has a molecular weight of 345.36 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]acetyl]benzonitrile is sourced from PubChem (CID 59793933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).