5-amino-4-[4-(4-aminobutyl)piperazin-1-yl]-1H-pyrimidin-6-one

C12H22N6O — CID 136972640

IUPAC5-amino-4-[4-(4-aminobutyl)piperazin-1-yl]-1H-pyrimidin-6-one
SMILESNCCCCN1CCN(c2nc[nH]c(=O)c2N)CC1
InChIInChI=1S/C12H22N6O/c13-3-1-2-4-17-5-7-18(8-6-17)11-10(14)12(19)16-9-15-11/h9H,1-8,13-14H2,(H,15,16,19)
InChIKeyXXTTVZFWDQQLKS-UHFFFAOYSA-N
MW266.35 g/mol
LogP-0.79
Rot. Bonds5

About 5-amino-4-[4-(4-aminobutyl)piperazin-1-yl]-1H-pyrimidin-6-one

5-amino-4-[4-(4-aminobutyl)piperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 136972640) has the molecular formula C12H22N6O and a molecular weight of 266.35 g/mol. Its IUPAC name is 5-amino-4-[4-(4-aminobutyl)piperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-[4-(4-aminobutyl)piperazin-1-yl]-1H-pyrimidin-6-one
PubChem CID136972640
Molecular FormulaC12H22N6O
Molecular Weight266.35 g/mol
Exact Mass266.19
IUPAC Name5-amino-4-[4-(4-aminobutyl)piperazin-1-yl]-1H-pyrimidin-6-one
SMILESNCCCCN1CCN(c2nc[nH]c(=O)c2N)CC1
InChIInChI=1S/C12H22N6O/c13-3-1-2-4-17-5-7-18(8-6-17)11-10(14)12(19)16-9-15-11/h9H,1-8,13-14H2,(H,15,16,19)
InChIKeyXXTTVZFWDQQLKS-UHFFFAOYSA-N
XLogP-0.79
TPSA104.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 5-amino-4-[4-(4-aminobutyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-[4-(4-aminobutyl)piperazin-1-yl]-1H-pyrimidin-6-one (CID 136972640) is 5-amino-4-[4-(4-aminobutyl)piperazin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-[4-(4-aminobutyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-[4-(4-aminobutyl)piperazin-1-yl]-1H-pyrimidin-6-one is NCCCCN1CCN(c2nc[nH]c(=O)c2N)CC1.
What is the InChIKey of 5-amino-4-[4-(4-aminobutyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is XXTTVZFWDQQLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6O/c13-3-1-2-4-17-5-7-18(8-6-17)11-10(14)12(19)16-9-15-11/h9H,1-8,13-14H2,(H,15,16,19).
What are the key properties of 5-amino-4-[4-(4-aminobutyl)piperazin-1-yl]-1H-pyrimidin-6-one?
5-amino-4-[4-(4-aminobutyl)piperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 266.35 g/mol, XLogP of -0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[4-(4-aminobutyl)piperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136972640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).