3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile

C12H9N3O2 — CID 2822203

IUPAC3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile
SMILESCn1c(=O)c(C#N)cn(-c2ccccc2)c1=O
InChIInChI=1S/C12H9N3O2/c1-14-11(16)9(7-13)8-15(12(14)17)10-5-3-2-4-6-10/h2-6,8H,1H3
InChIKeyMIITVIRUHNKIRT-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.41
Rot. Bonds1

About 3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile

3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile (PubChem CID 2822203) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile
PubChem CID2822203
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile
SMILESCn1c(=O)c(C#N)cn(-c2ccccc2)c1=O
InChIInChI=1S/C12H9N3O2/c1-14-11(16)9(7-13)8-15(12(14)17)10-5-3-2-4-6-10/h2-6,8H,1H3
InChIKeyMIITVIRUHNKIRT-UHFFFAOYSA-N
XLogP0.41
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile (CID 2822203) is 3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile is Cn1c(=O)c(C#N)cn(-c2ccccc2)c1=O.
What is the InChIKey of 3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile?
The InChIKey is MIITVIRUHNKIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c1-14-11(16)9(7-13)8-15(12(14)17)10-5-3-2-4-6-10/h2-6,8H,1H3.
What are the key properties of 3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile?
3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile has a molecular weight of 227.22 g/mol, XLogP of 0.41, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 2822203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).