2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 4-methylbenzoate

C15H13N3O4 — CID 1483604

IUPAC2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCn2cc(C#N)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C15H13N3O4/c1-10-2-4-11(5-3-10)14(20)22-7-6-18-9-12(8-16)13(19)17-15(18)21/h2-5,9H,6-7H2,1H3,(H,17,19,21)
InChIKeyCXHHABRILOGBPI-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.57
Rot. Bonds4

About 2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 4-methylbenzoate

2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 4-methylbenzoate (PubChem CID 1483604) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 4-methylbenzoate.

Molecular Properties

Compound Name2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 4-methylbenzoate
PubChem CID1483604
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCn2cc(C#N)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C15H13N3O4/c1-10-2-4-11(5-3-10)14(20)22-7-6-18-9-12(8-16)13(19)17-15(18)21/h2-5,9H,6-7H2,1H3,(H,17,19,21)
InChIKeyCXHHABRILOGBPI-UHFFFAOYSA-N
XLogP0.57
TPSA104.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 4-methylbenzoate?
The IUPAC name of 2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 4-methylbenzoate (CID 1483604) is 2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 4-methylbenzoate.
What is the SMILES notation for 2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 4-methylbenzoate?
The canonical SMILES for 2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 4-methylbenzoate is Cc1ccc(C(=O)OCCn2cc(C#N)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 4-methylbenzoate?
The InChIKey is CXHHABRILOGBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-10-2-4-11(5-3-10)14(20)22-7-6-18-9-12(8-16)13(19)17-15(18)21/h2-5,9H,6-7H2,1H3,(H,17,19,21).
What are the key properties of 2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 4-methylbenzoate?
2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 4-methylbenzoate has a molecular weight of 299.29 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-2,4-dioxopyrimidin-1-yl)ethyl 4-methylbenzoate is sourced from PubChem (CID 1483604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).