6-ethyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile

C13H11N3O2 — CID 901741

IUPAC6-ethyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile
SMILESCCc1c(C#N)c(=O)[nH]c(=O)n1-c1ccccc1
InChIInChI=1S/C13H11N3O2/c1-2-11-10(8-14)12(17)15-13(18)16(11)9-6-4-3-5-7-9/h3-7H,2H2,1H3,(H,15,17,18)
InChIKeyPFNOXEMNKQONNM-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.96
Rot. Bonds2

About 6-ethyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile

6-ethyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile (PubChem CID 901741) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 6-ethyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-ethyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile
PubChem CID901741
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name6-ethyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile
SMILESCCc1c(C#N)c(=O)[nH]c(=O)n1-c1ccccc1
InChIInChI=1S/C13H11N3O2/c1-2-11-10(8-14)12(17)15-13(18)16(11)9-6-4-3-5-7-9/h3-7H,2H2,1H3,(H,15,17,18)
InChIKeyPFNOXEMNKQONNM-UHFFFAOYSA-N
XLogP0.96
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 6-ethyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile (CID 901741) is 6-ethyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 6-ethyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 6-ethyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile is CCc1c(C#N)c(=O)[nH]c(=O)n1-c1ccccc1.
What is the InChIKey of 6-ethyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile?
The InChIKey is PFNOXEMNKQONNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-2-11-10(8-14)12(17)15-13(18)16(11)9-6-4-3-5-7-9/h3-7H,2H2,1H3,(H,15,17,18).
What are the key properties of 6-ethyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile?
6-ethyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile has a molecular weight of 241.25 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 901741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).