6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carbaldehyde

C9H13N3O3 — CID 2478640

IUPAC6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carbaldehyde
SMILESCC(C)Cn1c(N)c(C=O)c(=O)[nH]c1=O
InChIInChI=1S/C9H13N3O3/c1-5(2)3-12-7(10)6(4-13)8(14)11-9(12)15/h4-5H,3,10H2,1-2H3,(H,11,14,15)
InChIKeyOHARYFPYGKNQOU-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.41
Rot. Bonds3

About 6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carbaldehyde

6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carbaldehyde (PubChem CID 2478640) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carbaldehyde
PubChem CID2478640
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carbaldehyde
SMILESCC(C)Cn1c(N)c(C=O)c(=O)[nH]c1=O
InChIInChI=1S/C9H13N3O3/c1-5(2)3-12-7(10)6(4-13)8(14)11-9(12)15/h4-5H,3,10H2,1-2H3,(H,11,14,15)
InChIKeyOHARYFPYGKNQOU-UHFFFAOYSA-N
XLogP-0.41
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carbaldehyde?
The IUPAC name of 6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carbaldehyde (CID 2478640) is 6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carbaldehyde.
What is the SMILES notation for 6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carbaldehyde?
The canonical SMILES for 6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carbaldehyde is CC(C)Cn1c(N)c(C=O)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carbaldehyde?
The InChIKey is OHARYFPYGKNQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-5(2)3-12-7(10)6(4-13)8(14)11-9(12)15/h4-5H,3,10H2,1-2H3,(H,11,14,15).
What are the key properties of 6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carbaldehyde?
6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carbaldehyde has a molecular weight of 211.22 g/mol, XLogP of -0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidine-5-carbaldehyde is sourced from PubChem (CID 2478640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).