3-[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]propanenitrile

C19H21N3O3 — CID 58203464

IUPAC3-[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]propanenitrile
SMILESCc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CCC#N)c1
InChIInChI=1S/C19H21N3O3/c1-11(2)15-16(17(23)14-9-12(3)8-13(4)10-14)22(7-5-6-20)19(25)21-18(15)24/h8-11H,5,7H2,1-4H3,(H,21,24,25)
InChIKeyPAHFCYARAMIPMS-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.42
Rot. Bonds5

About 3-[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]propanenitrile

3-[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]propanenitrile (PubChem CID 58203464) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]propanenitrile
PubChem CID58203464
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name3-[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]propanenitrile
SMILESCc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CCC#N)c1
InChIInChI=1S/C19H21N3O3/c1-11(2)15-16(17(23)14-9-12(3)8-13(4)10-14)22(7-5-6-20)19(25)21-18(15)24/h8-11H,5,7H2,1-4H3,(H,21,24,25)
InChIKeyPAHFCYARAMIPMS-UHFFFAOYSA-N
XLogP2.42
TPSA95.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]propanenitrile?
The IUPAC name of 3-[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]propanenitrile (CID 58203464) is 3-[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]propanenitrile?
The canonical SMILES for 3-[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]propanenitrile is Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CCC#N)c1.
What is the InChIKey of 3-[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]propanenitrile?
The InChIKey is PAHFCYARAMIPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-11(2)15-16(17(23)14-9-12(3)8-13(4)10-14)22(7-5-6-20)19(25)21-18(15)24/h8-11H,5,7H2,1-4H3,(H,21,24,25).
What are the key properties of 3-[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]propanenitrile?
3-[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]propanenitrile has a molecular weight of 339.40 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3,5-dimethylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 58203464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).