3-[3-[(2,4-dioxopyrimidin-1-yl)methyl]benzoyl]benzonitrile

C19H13N3O3 — CID 132967067

IUPAC3-[3-[(2,4-dioxopyrimidin-1-yl)methyl]benzoyl]benzonitrile
SMILESN#Cc1cccc(C(=O)c2cccc(Cn3ccc(=O)[nH]c3=O)c2)c1
InChIInChI=1S/C19H13N3O3/c20-11-13-3-1-5-15(9-13)18(24)16-6-2-4-14(10-16)12-22-8-7-17(23)21-19(22)25/h1-10H,12H2,(H,21,23,25)
InChIKeyVAXOUXCLEBECFS-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.69
Rot. Bonds4

About 3-[3-[(2,4-dioxopyrimidin-1-yl)methyl]benzoyl]benzonitrile

3-[3-[(2,4-dioxopyrimidin-1-yl)methyl]benzoyl]benzonitrile (PubChem CID 132967067) has the molecular formula C19H13N3O3 and a molecular weight of 331.33 g/mol. Its IUPAC name is 3-[3-[(2,4-dioxopyrimidin-1-yl)methyl]benzoyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(2,4-dioxopyrimidin-1-yl)methyl]benzoyl]benzonitrile
PubChem CID132967067
Molecular FormulaC19H13N3O3
Molecular Weight331.33 g/mol
Exact Mass331.10
IUPAC Name3-[3-[(2,4-dioxopyrimidin-1-yl)methyl]benzoyl]benzonitrile
SMILESN#Cc1cccc(C(=O)c2cccc(Cn3ccc(=O)[nH]c3=O)c2)c1
InChIInChI=1S/C19H13N3O3/c20-11-13-3-1-5-15(9-13)18(24)16-6-2-4-14(10-16)12-22-8-7-17(23)21-19(22)25/h1-10H,12H2,(H,21,23,25)
InChIKeyVAXOUXCLEBECFS-UHFFFAOYSA-N
XLogP1.69
TPSA95.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 43120908
1-[(3-aminophenyl)methyl]pyrimidine-2,4-dione
CID 43120905
1-[(3-cyanophenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 82902720
5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65344387
1-[(3-cyanophenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 103893869
4-[(2,4-dioxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile
CID 43120911
3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 66423584
4-[3-(azetidin-1-ylmethyl)benzoyl]benzonitrile
CID 24724847
3-[(2-oxo-3-pentoxy-1-pyridinyl)methyl]benzonitrile
CID 82150610
3-[[2-(aminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66407949
1-[(3-cyanophenyl)methyl]indole-4-carbonitrile
CID 107918998
1-[(3-cyanophenyl)methyl]-2-propan-2-ylpyrrole-3-carboxylic acid
CID 84756083

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,4-dioxopyrimidin-1-yl)methyl]benzoyl]benzonitrile?
The IUPAC name of 3-[3-[(2,4-dioxopyrimidin-1-yl)methyl]benzoyl]benzonitrile (CID 132967067) is 3-[3-[(2,4-dioxopyrimidin-1-yl)methyl]benzoyl]benzonitrile.
What is the SMILES notation for 3-[3-[(2,4-dioxopyrimidin-1-yl)methyl]benzoyl]benzonitrile?
The canonical SMILES for 3-[3-[(2,4-dioxopyrimidin-1-yl)methyl]benzoyl]benzonitrile is N#Cc1cccc(C(=O)c2cccc(Cn3ccc(=O)[nH]c3=O)c2)c1.
What is the InChIKey of 3-[3-[(2,4-dioxopyrimidin-1-yl)methyl]benzoyl]benzonitrile?
The InChIKey is VAXOUXCLEBECFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O3/c20-11-13-3-1-5-15(9-13)18(24)16-6-2-4-14(10-16)12-22-8-7-17(23)21-19(22)25/h1-10H,12H2,(H,21,23,25).
What are the key properties of 3-[3-[(2,4-dioxopyrimidin-1-yl)methyl]benzoyl]benzonitrile?
3-[3-[(2,4-dioxopyrimidin-1-yl)methyl]benzoyl]benzonitrile has a molecular weight of 331.33 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,4-dioxopyrimidin-1-yl)methyl]benzoyl]benzonitrile is sourced from PubChem (CID 132967067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).