1-(3-methylpentan-3-yl)-2,4-dioxopyrimidine-5-carbonitrile

C11H15N3O2 — CID 106329248

IUPAC1-(3-methylpentan-3-yl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCC(C)(CC)n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C11H15N3O2/c1-4-11(3,5-2)14-7-8(6-12)9(15)13-10(14)16/h7H,4-5H2,1-3H3,(H,13,15,16)
InChIKeyOIFUXQGLZXUWBC-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.94
Rot. Bonds3

About 1-(3-methylpentan-3-yl)-2,4-dioxopyrimidine-5-carbonitrile

1-(3-methylpentan-3-yl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 106329248) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-(3-methylpentan-3-yl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(3-methylpentan-3-yl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID106329248
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name1-(3-methylpentan-3-yl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCC(C)(CC)n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C11H15N3O2/c1-4-11(3,5-2)14-7-8(6-12)9(15)13-10(14)16/h7H,4-5H2,1-3H3,(H,13,15,16)
InChIKeyOIFUXQGLZXUWBC-UHFFFAOYSA-N
XLogP0.94
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3-methylpentan-3-yl)-2,4-dioxopyrimidine-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

Related Compounds

1-octyl-2,4-dioxopyrimidine-5-carbonitrile
CID 115565221
1-(4-tert-butylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 20519702
1-(1-hydroxybutan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
CID 13398269
5-hydroxy-1-(3-methylheptan-3-yl)pyrimidine-2,4-dione
CID 170005200
(2R)-2-(5-cyano-2,4-dioxopyrimidin-1-yl)-N,3,3-trimethylbutanamide
CID 1481169
1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
CID 79875738
1-(3-ethyl-2-hydroxypentyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 114168934
1-(2-methoxypropyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 102701728
1-(4-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 20519673
1-(3-chloropropyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 121209798
1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
CID 2779160
1-[2-(methoxymethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79873758

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpentan-3-yl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(3-methylpentan-3-yl)-2,4-dioxopyrimidine-5-carbonitrile (CID 106329248) is 1-(3-methylpentan-3-yl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(3-methylpentan-3-yl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(3-methylpentan-3-yl)-2,4-dioxopyrimidine-5-carbonitrile is CCC(C)(CC)n1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 1-(3-methylpentan-3-yl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is OIFUXQGLZXUWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-4-11(3,5-2)14-7-8(6-12)9(15)13-10(14)16/h7H,4-5H2,1-3H3,(H,13,15,16).
What are the key properties of 1-(3-methylpentan-3-yl)-2,4-dioxopyrimidine-5-carbonitrile?
1-(3-methylpentan-3-yl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 221.26 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpentan-3-yl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 106329248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).