4-[4-(5-aminopentyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one

C13H22IN5O — CID 136972671

IUPAC4-[4-(5-aminopentyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESNCCCCCN1CCN(c2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C13H22IN5O/c14-11-12(16-10-17-13(11)20)19-8-6-18(7-9-19)5-3-1-2-4-15/h10H,1-9,15H2,(H,16,17,20)
InChIKeyRZEDWDNYDYCHTM-UHFFFAOYSA-N
MW391.26 g/mol
LogP0.63
Rot. Bonds6

About 4-[4-(5-aminopentyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one

4-[4-(5-aminopentyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136972671) has the molecular formula C13H22IN5O and a molecular weight of 391.26 g/mol. Its IUPAC name is 4-[4-(5-aminopentyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-(5-aminopentyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one
PubChem CID136972671
Molecular FormulaC13H22IN5O
Molecular Weight391.26 g/mol
Exact Mass391.09
IUPAC Name4-[4-(5-aminopentyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESNCCCCCN1CCN(c2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C13H22IN5O/c14-11-12(16-10-17-13(11)20)19-8-6-18(7-9-19)5-3-1-2-4-15/h10H,1-9,15H2,(H,16,17,20)
InChIKeyRZEDWDNYDYCHTM-UHFFFAOYSA-N
XLogP0.63
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(7H-purin-6-yl)piperazin-1-yl]pentan-1-amine
CID 43252544
5-iodo-4-piperazin-1-yl-1H-pyrimidin-6-one
CID 136957743
3-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-1H-pyrazin-2-one
CID 114570626
5-iodo-4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one
CID 136994013
4-[4-(bromomethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136971982
4-(3,3-dimethylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136957881
4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 137015987
4-(3-ethyl-3-hydroxyazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136979709
4-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136979391
5-[4-(3,5-difluoro-2-pyridinyl)piperazin-1-yl]pentan-1-amine
CID 115993890
5-chloro-4-(4-propylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 137008935
7-(4-pyridin-2-ylpiperazin-1-yl)heptan-1-amine
CID 28598378

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-aminopentyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-(5-aminopentyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one (CID 136972671) is 4-[4-(5-aminopentyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-(5-aminopentyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-(5-aminopentyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one is NCCCCCN1CCN(c2nc[nH]c(=O)c2I)CC1.
What is the InChIKey of 4-[4-(5-aminopentyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is RZEDWDNYDYCHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22IN5O/c14-11-12(16-10-17-13(11)20)19-8-6-18(7-9-19)5-3-1-2-4-15/h10H,1-9,15H2,(H,16,17,20).
What are the key properties of 4-[4-(5-aminopentyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one?
4-[4-(5-aminopentyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 391.26 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-aminopentyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136972671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).