5-iodo-6-methyl-3-(piperidin-4-ylmethyl)pyrimidin-4-one

C11H16IN3O — CID 66340229

IUPAC5-iodo-6-methyl-3-(piperidin-4-ylmethyl)pyrimidin-4-one
SMILESCc1ncn(CC2CCNCC2)c(=O)c1I
InChIInChI=1S/C11H16IN3O/c1-8-10(12)11(16)15(7-14-8)6-9-2-4-13-5-3-9/h7,9,13H,2-6H2,1H3
InChIKeyDMLHFBLETOHRSH-UHFFFAOYSA-N
MW333.17 g/mol
LogP1.16
Rot. Bonds2

About 5-iodo-6-methyl-3-(piperidin-4-ylmethyl)pyrimidin-4-one

5-iodo-6-methyl-3-(piperidin-4-ylmethyl)pyrimidin-4-one (PubChem CID 66340229) has the molecular formula C11H16IN3O and a molecular weight of 333.17 g/mol. Its IUPAC name is 5-iodo-6-methyl-3-(piperidin-4-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-6-methyl-3-(piperidin-4-ylmethyl)pyrimidin-4-one
PubChem CID66340229
Molecular FormulaC11H16IN3O
Molecular Weight333.17 g/mol
Exact Mass333.03
IUPAC Name5-iodo-6-methyl-3-(piperidin-4-ylmethyl)pyrimidin-4-one
SMILESCc1ncn(CC2CCNCC2)c(=O)c1I
InChIInChI=1S/C11H16IN3O/c1-8-10(12)11(16)15(7-14-8)6-9-2-4-13-5-3-9/h7,9,13H,2-6H2,1H3
InChIKeyDMLHFBLETOHRSH-UHFFFAOYSA-N
XLogP1.16
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 51.16
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-6-methyl-3-(piperidin-4-ylmethyl)pyrimidin-4-one?
The IUPAC name of 5-iodo-6-methyl-3-(piperidin-4-ylmethyl)pyrimidin-4-one (CID 66340229) is 5-iodo-6-methyl-3-(piperidin-4-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 5-iodo-6-methyl-3-(piperidin-4-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 5-iodo-6-methyl-3-(piperidin-4-ylmethyl)pyrimidin-4-one is Cc1ncn(CC2CCNCC2)c(=O)c1I.
What is the InChIKey of 5-iodo-6-methyl-3-(piperidin-4-ylmethyl)pyrimidin-4-one?
The InChIKey is DMLHFBLETOHRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O/c1-8-10(12)11(16)15(7-14-8)6-9-2-4-13-5-3-9/h7,9,13H,2-6H2,1H3.
What are the key properties of 5-iodo-6-methyl-3-(piperidin-4-ylmethyl)pyrimidin-4-one?
5-iodo-6-methyl-3-(piperidin-4-ylmethyl)pyrimidin-4-one has a molecular weight of 333.17 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-methyl-3-(piperidin-4-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 66340229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).