3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile

C16H15N3O3 — CID 46880377

IUPAC3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(C(=O)c2[nH]c(=O)[nH]c(=O)c2C(C)C)c1
InChIInChI=1S/C16H15N3O3/c1-8(2)12-13(18-16(22)19-15(12)21)14(20)11-5-9(3)4-10(6-11)7-17/h4-6,8H,1-3H3,(H2,18,19,21,22)
InChIKeyXSPCFQKHLJIPHA-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.60
Rot. Bonds3

About 3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile

3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile (PubChem CID 46880377) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile.

Molecular Properties

Compound Name3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile
PubChem CID46880377
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(C(=O)c2[nH]c(=O)[nH]c(=O)c2C(C)C)c1
InChIInChI=1S/C16H15N3O3/c1-8(2)12-13(18-16(22)19-15(12)21)14(20)11-5-9(3)4-10(6-11)7-17/h4-6,8H,1-3H3,(H2,18,19,21,22)
InChIKeyXSPCFQKHLJIPHA-UHFFFAOYSA-N
XLogP1.60
TPSA106.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile?
The IUPAC name of 3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile (CID 46880377) is 3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile.
What is the SMILES notation for 3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile?
The canonical SMILES for 3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile is Cc1cc(C#N)cc(C(=O)c2[nH]c(=O)[nH]c(=O)c2C(C)C)c1.
What is the InChIKey of 3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile?
The InChIKey is XSPCFQKHLJIPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-8(2)12-13(18-16(22)19-15(12)21)14(20)11-5-9(3)4-10(6-11)7-17/h4-6,8H,1-3H3,(H2,18,19,21,22).
What are the key properties of 3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile?
3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile has a molecular weight of 297.31 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile is sourced from PubChem (CID 46880377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).