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

C11H15N3O2 — CID 79875738

IUPAC1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCC(C)CC(C)n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C11H15N3O2/c1-7(2)4-8(3)14-6-9(5-12)10(15)13-11(14)16/h6-8H,4H2,1-3H3,(H,13,15,16)
InChIKeyZMDKDLKRXRMGOB-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.02
Rot. Bonds3

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

1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 79875738) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID79875738
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCC(C)CC(C)n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C11H15N3O2/c1-7(2)4-8(3)14-6-9(5-12)10(15)13-11(14)16/h6-8H,4H2,1-3H3,(H,13,15,16)
InChIKeyZMDKDLKRXRMGOB-UHFFFAOYSA-N
XLogP1.02
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 ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(dimethylamino)-4-methylpentan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79874444
1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 79874671
1-(1-hydroxybutan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
CID 13398269
1-(2-methoxypropyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 102701728
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79874205
(2R)-2-(5-cyano-2,4-dioxopyrimidin-1-yl)-N,3,3-trimethylbutanamide
CID 1481169
1-(3-methylpentan-3-yl)-2,4-dioxopyrimidine-5-carbonitrile
CID 106329248
5-(3-hydroxyprop-1-ynyl)-1-propan-2-ylpyrimidine-2,4-dione
CID 164872342
5-(3-aminoprop-1-ynyl)-1-hexan-2-ylpyrimidine-2,4-dione
CID 166734608
2,4-dioxo-1-(4-propan-2-yl-1,3-thiazol-2-yl)pyrimidine-5-carbonitrile
CID 79874660
1-(3-ethyl-2-hydroxypentyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 114168934
1-octyl-2,4-dioxopyrimidine-5-carbonitrile
CID 115565221

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile (CID 79875738) is 1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile is CC(C)CC(C)n1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is ZMDKDLKRXRMGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-7(2)4-8(3)14-6-9(5-12)10(15)13-11(14)16/h6-8H,4H2,1-3H3,(H,13,15,16).
What are the key properties of 1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile?
1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 221.26 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 79875738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).