4-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one

C13H15IN6O — CID 136979391

IUPAC4-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESNc1cnccc1N1CCN(c2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C13H15IN6O/c14-11-12(17-8-18-13(11)21)20-5-3-19(4-6-20)10-1-2-16-7-9(10)15/h1-2,7-8H,3-6,15H2,(H,17,18,21)
InChIKeyXVCOPCRDMPHIQA-UHFFFAOYSA-N
MW398.21 g/mol
LogP0.68
Rot. Bonds2

About 4-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one

4-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136979391) has the molecular formula C13H15IN6O and a molecular weight of 398.21 g/mol. Its IUPAC name is 4-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one
PubChem CID136979391
Molecular FormulaC13H15IN6O
Molecular Weight398.21 g/mol
Exact Mass398.04
IUPAC Name4-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESNc1cnccc1N1CCN(c2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C13H15IN6O/c14-11-12(17-8-18-13(11)21)20-5-3-19(4-6-20)10-1-2-16-7-9(10)15/h1-2,7-8H,3-6,15H2,(H,17,18,21)
InChIKeyXVCOPCRDMPHIQA-UHFFFAOYSA-N
XLogP0.68
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.21
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one (CID 136979391) is 4-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one is Nc1cnccc1N1CCN(c2nc[nH]c(=O)c2I)CC1.
What is the InChIKey of 4-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is XVCOPCRDMPHIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN6O/c14-11-12(17-8-18-13(11)21)20-5-3-19(4-6-20)10-1-2-16-7-9(10)15/h1-2,7-8H,3-6,15H2,(H,17,18,21).
What are the key properties of 4-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one?
4-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 398.21 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-amino-4-pyridinyl)piperazin-1-yl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136979391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).