3-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanamide

C8H10N4O4 — CID 123689547

IUPAC3-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanamide
SMILESCn1c(N)c(C(=O)CC(N)=O)c(=O)[nH]c1=O
InChIInChI=1S/C8H10N4O4/c1-12-6(10)5(3(13)2-4(9)14)7(15)11-8(12)16/h2,10H2,1H3,(H2,9,14)(H,11,15,16)
InChIKeyGOMOWPCVNUSUEF-UHFFFAOYSA-N
MW226.19 g/mol
LogP-2.29
Rot. Bonds3

About 3-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanamide

3-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanamide (PubChem CID 123689547) has the molecular formula C8H10N4O4 and a molecular weight of 226.19 g/mol. Its IUPAC name is 3-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanamide.

Molecular Properties

Compound Name3-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanamide
PubChem CID123689547
Molecular FormulaC8H10N4O4
Molecular Weight226.19 g/mol
Exact Mass226.07
IUPAC Name3-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanamide
SMILESCn1c(N)c(C(=O)CC(N)=O)c(=O)[nH]c1=O
InChIInChI=1S/C8H10N4O4/c1-12-6(10)5(3(13)2-4(9)14)7(15)11-8(12)16/h2,10H2,1H3,(H2,9,14)(H,11,15,16)
InChIKeyGOMOWPCVNUSUEF-UHFFFAOYSA-N
XLogP-2.29
TPSA141.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 5-2.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanamide?
The IUPAC name of 3-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanamide (CID 123689547) is 3-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanamide.
What is the SMILES notation for 3-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanamide?
The canonical SMILES for 3-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanamide is Cn1c(N)c(C(=O)CC(N)=O)c(=O)[nH]c1=O.
What is the InChIKey of 3-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanamide?
The InChIKey is GOMOWPCVNUSUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O4/c1-12-6(10)5(3(13)2-4(9)14)7(15)11-8(12)16/h2,10H2,1H3,(H2,9,14)(H,11,15,16).
What are the key properties of 3-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanamide?
3-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanamide has a molecular weight of 226.19 g/mol, XLogP of -2.29, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-3-oxopropanamide is sourced from PubChem (CID 123689547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).