1-ethyl-2,4-dioxo-3-(2-propan-2-yloxyethyl)pyrimidine-5-carbonitrile

C12H17N3O3 — CID 24675490

IUPAC1-ethyl-2,4-dioxo-3-(2-propan-2-yloxyethyl)pyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(CCOC(C)C)c1=O
InChIInChI=1S/C12H17N3O3/c1-4-14-8-10(7-13)11(16)15(12(14)17)5-6-18-9(2)3/h8-9H,4-6H2,1-3H3
InChIKeyBSZBEEZAMRZXGB-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.33
Rot. Bonds5

About 1-ethyl-2,4-dioxo-3-(2-propan-2-yloxyethyl)pyrimidine-5-carbonitrile

1-ethyl-2,4-dioxo-3-(2-propan-2-yloxyethyl)pyrimidine-5-carbonitrile (PubChem CID 24675490) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-ethyl-2,4-dioxo-3-(2-propan-2-yloxyethyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-ethyl-2,4-dioxo-3-(2-propan-2-yloxyethyl)pyrimidine-5-carbonitrile
PubChem CID24675490
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-ethyl-2,4-dioxo-3-(2-propan-2-yloxyethyl)pyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(CCOC(C)C)c1=O
InChIInChI=1S/C12H17N3O3/c1-4-14-8-10(7-13)11(16)15(12(14)17)5-6-18-9(2)3/h8-9H,4-6H2,1-3H3
InChIKeyBSZBEEZAMRZXGB-UHFFFAOYSA-N
XLogP0.33
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-ethyl-2,4-dioxo-3-(2-propan-2-yloxyethyl)pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,4-dioxo-3-(2-propan-2-yloxyethyl)pyrimidine-5-carbonitrile?
The IUPAC name of 1-ethyl-2,4-dioxo-3-(2-propan-2-yloxyethyl)pyrimidine-5-carbonitrile (CID 24675490) is 1-ethyl-2,4-dioxo-3-(2-propan-2-yloxyethyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 1-ethyl-2,4-dioxo-3-(2-propan-2-yloxyethyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 1-ethyl-2,4-dioxo-3-(2-propan-2-yloxyethyl)pyrimidine-5-carbonitrile is CCn1cc(C#N)c(=O)n(CCOC(C)C)c1=O.
What is the InChIKey of 1-ethyl-2,4-dioxo-3-(2-propan-2-yloxyethyl)pyrimidine-5-carbonitrile?
The InChIKey is BSZBEEZAMRZXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-4-14-8-10(7-13)11(16)15(12(14)17)5-6-18-9(2)3/h8-9H,4-6H2,1-3H3.
What are the key properties of 1-ethyl-2,4-dioxo-3-(2-propan-2-yloxyethyl)pyrimidine-5-carbonitrile?
1-ethyl-2,4-dioxo-3-(2-propan-2-yloxyethyl)pyrimidine-5-carbonitrile has a molecular weight of 251.29 g/mol, XLogP of 0.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,4-dioxo-3-(2-propan-2-yloxyethyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 24675490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).