N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methylbutanamide

C9H13N3O3 — CID 2228116

IUPACN-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H13N3O3/c1-5(2)3-7(13)11-6-4-10-9(15)12-8(6)14/h4-5H,3H2,1-2H3,(H,11,13)(H2,10,12,14,15)
InChIKeyUDVXEZLFEHXKGM-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.05
Rot. Bonds3

About N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methylbutanamide

N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methylbutanamide (PubChem CID 2228116) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methylbutanamide
PubChem CID2228116
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC NameN-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H13N3O3/c1-5(2)3-7(13)11-6-4-10-9(15)12-8(6)14/h4-5H,3H2,1-2H3,(H,11,13)(H2,10,12,14,15)
InChIKeyUDVXEZLFEHXKGM-UHFFFAOYSA-N
XLogP0.05
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methylbutanamide?
The IUPAC name of N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methylbutanamide (CID 2228116) is N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methylbutanamide.
What is the SMILES notation for N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methylbutanamide?
The canonical SMILES for N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methylbutanamide is CC(C)CC(=O)Nc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methylbutanamide?
The InChIKey is UDVXEZLFEHXKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-5(2)3-7(13)11-6-4-10-9(15)12-8(6)14/h4-5H,3H2,1-2H3,(H,11,13)(H2,10,12,14,15).
What are the key properties of N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methylbutanamide?
N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methylbutanamide has a molecular weight of 211.22 g/mol, XLogP of 0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dioxo-1H-pyrimidin-5-yl)-3-methylbutanamide is sourced from PubChem (CID 2228116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).