6-[(5-formamido-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid

C13H20N4O5 — CID 13337060

IUPAC6-[(5-formamido-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid
SMILESCn1c(NCCCCCC(=O)O)c(NC=O)c(=O)n(C)c1=O
InChIInChI=1S/C13H20N4O5/c1-16-11(14-7-5-3-4-6-9(19)20)10(15-8-18)12(21)17(2)13(16)22/h8,14H,3-7H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyJDJJNOKPEFCTDL-UHFFFAOYSA-N
MW312.33 g/mol
LogP-0.29
Rot. Bonds9

About 6-[(5-formamido-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid

6-[(5-formamido-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid (PubChem CID 13337060) has the molecular formula C13H20N4O5 and a molecular weight of 312.33 g/mol. Its IUPAC name is 6-[(5-formamido-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(5-formamido-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid
PubChem CID13337060
Molecular FormulaC13H20N4O5
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Name6-[(5-formamido-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid
SMILESCn1c(NCCCCCC(=O)O)c(NC=O)c(=O)n(C)c1=O
InChIInChI=1S/C13H20N4O5/c1-16-11(14-7-5-3-4-6-9(19)20)10(15-8-18)12(21)17(2)13(16)22/h8,14H,3-7H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyJDJJNOKPEFCTDL-UHFFFAOYSA-N
XLogP-0.29
TPSA122.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-formamido-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid?
The IUPAC name of 6-[(5-formamido-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid (CID 13337060) is 6-[(5-formamido-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid.
What is the SMILES notation for 6-[(5-formamido-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid?
The canonical SMILES for 6-[(5-formamido-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid is Cn1c(NCCCCCC(=O)O)c(NC=O)c(=O)n(C)c1=O.
What is the InChIKey of 6-[(5-formamido-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid?
The InChIKey is JDJJNOKPEFCTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O5/c1-16-11(14-7-5-3-4-6-9(19)20)10(15-8-18)12(21)17(2)13(16)22/h8,14H,3-7H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 6-[(5-formamido-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid?
6-[(5-formamido-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid has a molecular weight of 312.33 g/mol, XLogP of -0.29, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-formamido-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]hexanoic acid is sourced from PubChem (CID 13337060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).