1-[(4-cyanophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile

C13H8N4O2 — CID 112731665

IUPAC1-[(4-cyanophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1ccc(Cn2cc(C#N)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C13H8N4O2/c14-5-9-1-3-10(4-2-9)7-17-8-11(6-15)12(18)16-13(17)19/h1-4,8H,7H2,(H,16,18,19)
InChIKeyANNVMKGWELVEAJ-UHFFFAOYSA-N
MW252.23 g/mol
LogP0.33
Rot. Bonds2

About 1-[(4-cyanophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile

1-[(4-cyanophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 112731665) has the molecular formula C13H8N4O2 and a molecular weight of 252.23 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID112731665
Molecular FormulaC13H8N4O2
Molecular Weight252.23 g/mol
Exact Mass252.06
IUPAC Name1-[(4-cyanophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1ccc(Cn2cc(C#N)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C13H8N4O2/c14-5-9-1-3-10(4-2-9)7-17-8-11(6-15)12(18)16-13(17)19/h1-4,8H,7H2,(H,16,18,19)
InChIKeyANNVMKGWELVEAJ-UHFFFAOYSA-N
XLogP0.33
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 112731665) is 1-[(4-cyanophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile is N#Cc1ccc(Cn2cc(C#N)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is ANNVMKGWELVEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O2/c14-5-9-1-3-10(4-2-9)7-17-8-11(6-15)12(18)16-13(17)19/h1-4,8H,7H2,(H,16,18,19).
What are the key properties of 1-[(4-cyanophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-[(4-cyanophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 252.23 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 112731665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).