4-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]butanoic acid

C9H13N3O4 — CID 14583533

IUPAC4-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]butanoic acid
SMILESCn1c(=O)cc(NCCCC(=O)O)[nH]c1=O
InChIInChI=1S/C9H13N3O4/c1-12-7(13)5-6(11-9(12)16)10-4-2-3-8(14)15/h5,10H,2-4H2,1H3,(H,11,16)(H,14,15)
InChIKeyCXNYZQQFMHCWDL-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.65
Rot. Bonds5

About 4-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]butanoic acid

4-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]butanoic acid (PubChem CID 14583533) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 4-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]butanoic acid
PubChem CID14583533
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name4-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]butanoic acid
SMILESCn1c(=O)cc(NCCCC(=O)O)[nH]c1=O
InChIInChI=1S/C9H13N3O4/c1-12-7(13)5-6(11-9(12)16)10-4-2-3-8(14)15/h5,10H,2-4H2,1H3,(H,11,16)(H,14,15)
InChIKeyCXNYZQQFMHCWDL-UHFFFAOYSA-N
XLogP-0.65
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]butanoic acid?
The IUPAC name of 4-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]butanoic acid (CID 14583533) is 4-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]butanoic acid?
The canonical SMILES for 4-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]butanoic acid is Cn1c(=O)cc(NCCCC(=O)O)[nH]c1=O.
What is the InChIKey of 4-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]butanoic acid?
The InChIKey is CXNYZQQFMHCWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-12-7(13)5-6(11-9(12)16)10-4-2-3-8(14)15/h5,10H,2-4H2,1H3,(H,11,16)(H,14,15).
What are the key properties of 4-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]butanoic acid?
4-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]butanoic acid has a molecular weight of 227.22 g/mol, XLogP of -0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]butanoic acid is sourced from PubChem (CID 14583533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).