1-ethyl-2,4-dioxo-3-(oxolan-2-ylmethyl)pyrimidine-5-carbonitrile

C12H15N3O3 — CID 71900037

IUPAC1-ethyl-2,4-dioxo-3-(oxolan-2-ylmethyl)pyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(CC2CCCO2)c1=O
InChIInChI=1S/C12H15N3O3/c1-2-14-7-9(6-13)11(16)15(12(14)17)8-10-4-3-5-18-10/h7,10H,2-5,8H2,1H3
InChIKeyRQTUEKMMMZMCJZ-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.08
Rot. Bonds3

About 1-ethyl-2,4-dioxo-3-(oxolan-2-ylmethyl)pyrimidine-5-carbonitrile

1-ethyl-2,4-dioxo-3-(oxolan-2-ylmethyl)pyrimidine-5-carbonitrile (PubChem CID 71900037) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-ethyl-2,4-dioxo-3-(oxolan-2-ylmethyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-ethyl-2,4-dioxo-3-(oxolan-2-ylmethyl)pyrimidine-5-carbonitrile
PubChem CID71900037
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name1-ethyl-2,4-dioxo-3-(oxolan-2-ylmethyl)pyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(CC2CCCO2)c1=O
InChIInChI=1S/C12H15N3O3/c1-2-14-7-9(6-13)11(16)15(12(14)17)8-10-4-3-5-18-10/h7,10H,2-5,8H2,1H3
InChIKeyRQTUEKMMMZMCJZ-UHFFFAOYSA-N
XLogP0.08
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-3-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 39536966
1-ethyl-3-[2-(2-methylphenoxy)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 17457547
1-ethyl-3-[3-(3-fluorophenyl)propyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 75448514
2-[[3-(2,6-dimethylphenyl)-2,6-dioxo-1-(oxolan-2-ylmethyl)purin-7-yl]methyl]benzonitrile
CID 46061878
6-[[(2S)-oxolan-2-yl]methyl]benzo[d][2]benzazepine-5,7-dione
CID 714785
4-amino-5-bromo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile
CID 100775429
1-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632336
2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methyl-N-(1-phenylethyl)acetamide
CID 47017790
N-[(4-chlorophenyl)methyl]-2-(5-cyano-3-ethyl-2,6-dioxopyrimidin-1-yl)-N-methylacetamide
CID 17439527
6-methyl-3-(methylaminomethyl)-1-(oxolan-2-ylmethyl)pyridin-2-one
CID 82524714
3-amino-4,6-dimethyl-1-(oxolan-2-ylmethyl)pyridin-2-one
CID 82466705
5-amino-4-methyl-1-(oxolan-2-ylmethyl)pyridin-2-one
CID 79356056

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,4-dioxo-3-(oxolan-2-ylmethyl)pyrimidine-5-carbonitrile?
The IUPAC name of 1-ethyl-2,4-dioxo-3-(oxolan-2-ylmethyl)pyrimidine-5-carbonitrile (CID 71900037) is 1-ethyl-2,4-dioxo-3-(oxolan-2-ylmethyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 1-ethyl-2,4-dioxo-3-(oxolan-2-ylmethyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 1-ethyl-2,4-dioxo-3-(oxolan-2-ylmethyl)pyrimidine-5-carbonitrile is CCn1cc(C#N)c(=O)n(CC2CCCO2)c1=O.
What is the InChIKey of 1-ethyl-2,4-dioxo-3-(oxolan-2-ylmethyl)pyrimidine-5-carbonitrile?
The InChIKey is RQTUEKMMMZMCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-2-14-7-9(6-13)11(16)15(12(14)17)8-10-4-3-5-18-10/h7,10H,2-5,8H2,1H3.
What are the key properties of 1-ethyl-2,4-dioxo-3-(oxolan-2-ylmethyl)pyrimidine-5-carbonitrile?
1-ethyl-2,4-dioxo-3-(oxolan-2-ylmethyl)pyrimidine-5-carbonitrile has a molecular weight of 249.27 g/mol, XLogP of 0.08, 3 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-(oxolan-2-ylmethyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 71900037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).