5-iodo-4-(3-propoxypiperidin-1-yl)-1H-pyrimidin-6-one

C12H18IN3O2 — CID 137015620

IUPAC5-iodo-4-(3-propoxypiperidin-1-yl)-1H-pyrimidin-6-one
SMILESCCCOC1CCCN(c2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C12H18IN3O2/c1-2-6-18-9-4-3-5-16(7-9)11-10(13)12(17)15-8-14-11/h8-9H,2-7H2,1H3,(H,14,15,17)
InChIKeySMARQADRCACXES-UHFFFAOYSA-N
MW363.20 g/mol
LogP1.77
Rot. Bonds4

About 5-iodo-4-(3-propoxypiperidin-1-yl)-1H-pyrimidin-6-one

5-iodo-4-(3-propoxypiperidin-1-yl)-1H-pyrimidin-6-one (PubChem CID 137015620) has the molecular formula C12H18IN3O2 and a molecular weight of 363.20 g/mol. Its IUPAC name is 5-iodo-4-(3-propoxypiperidin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(3-propoxypiperidin-1-yl)-1H-pyrimidin-6-one
PubChem CID137015620
Molecular FormulaC12H18IN3O2
Molecular Weight363.20 g/mol
Exact Mass363.04
IUPAC Name5-iodo-4-(3-propoxypiperidin-1-yl)-1H-pyrimidin-6-one
SMILESCCCOC1CCCN(c2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C12H18IN3O2/c1-2-6-18-9-4-3-5-16(7-9)11-10(13)12(17)15-8-14-11/h8-9H,2-7H2,1H3,(H,14,15,17)
InChIKeySMARQADRCACXES-UHFFFAOYSA-N
XLogP1.77
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(3-propoxypiperidin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(3-propoxypiperidin-1-yl)-1H-pyrimidin-6-one (CID 137015620) is 5-iodo-4-(3-propoxypiperidin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(3-propoxypiperidin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(3-propoxypiperidin-1-yl)-1H-pyrimidin-6-one is CCCOC1CCCN(c2nc[nH]c(=O)c2I)C1.
What is the InChIKey of 5-iodo-4-(3-propoxypiperidin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is SMARQADRCACXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN3O2/c1-2-6-18-9-4-3-5-16(7-9)11-10(13)12(17)15-8-14-11/h8-9H,2-7H2,1H3,(H,14,15,17).
What are the key properties of 5-iodo-4-(3-propoxypiperidin-1-yl)-1H-pyrimidin-6-one?
5-iodo-4-(3-propoxypiperidin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 363.20 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(3-propoxypiperidin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137015620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).