6-[(4-aminobutylamino)methyl]-1H-pyrimidine-2,4-dione

C9H16N4O2 — CID 25210540

IUPAC6-[(4-aminobutylamino)methyl]-1H-pyrimidine-2,4-dione
SMILESNCCCCNCc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C9H16N4O2/c10-3-1-2-4-11-6-7-5-8(14)13-9(15)12-7/h5,11H,1-4,6,10H2,(H2,12,13,14,15)
InChIKeyUSIAOWJRDBKDBD-UHFFFAOYSA-N
MW212.25 g/mol
LogP-1.11
Rot. Bonds6

About 6-[(4-aminobutylamino)methyl]-1H-pyrimidine-2,4-dione

6-[(4-aminobutylamino)methyl]-1H-pyrimidine-2,4-dione (PubChem CID 25210540) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 6-[(4-aminobutylamino)methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(4-aminobutylamino)methyl]-1H-pyrimidine-2,4-dione
PubChem CID25210540
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name6-[(4-aminobutylamino)methyl]-1H-pyrimidine-2,4-dione
SMILESNCCCCNCc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C9H16N4O2/c10-3-1-2-4-11-6-7-5-8(14)13-9(15)12-7/h5,11H,1-4,6,10H2,(H2,12,13,14,15)
InChIKeyUSIAOWJRDBKDBD-UHFFFAOYSA-N
XLogP-1.11
TPSA103.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 6-[(4-aminobutylamino)methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[(4-aminobutylamino)methyl]-1H-pyrimidine-2,4-dione (CID 25210540) is 6-[(4-aminobutylamino)methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(4-aminobutylamino)methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[(4-aminobutylamino)methyl]-1H-pyrimidine-2,4-dione is NCCCCNCc1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 6-[(4-aminobutylamino)methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is USIAOWJRDBKDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c10-3-1-2-4-11-6-7-5-8(14)13-9(15)12-7/h5,11H,1-4,6,10H2,(H2,12,13,14,15).
What are the key properties of 6-[(4-aminobutylamino)methyl]-1H-pyrimidine-2,4-dione?
6-[(4-aminobutylamino)methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 212.25 g/mol, XLogP of -1.11, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-aminobutylamino)methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 25210540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).