4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one

C11H16IN3O — CID 136878591

IUPAC4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESC[C@@H]1CCC[C@H](C)N1c1nc[nH]c(=O)c1I
InChIInChI=1S/C11H16IN3O/c1-7-4-3-5-8(2)15(7)10-9(12)11(16)14-6-13-10/h6-8H,3-5H2,1-2H3,(H,13,14,16)/t7-,8+
InChIKeyUZRMGHFVBRNOOU-OCAPTIKFSA-N
MW333.17 g/mol
LogP2.14
Rot. Bonds1

About 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one

4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136878591) has the molecular formula C11H16IN3O and a molecular weight of 333.17 g/mol. Its IUPAC name is 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
PubChem CID136878591
Molecular FormulaC11H16IN3O
Molecular Weight333.17 g/mol
Exact Mass333.03
IUPAC Name4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESC[C@@H]1CCC[C@H](C)N1c1nc[nH]c(=O)c1I
InChIInChI=1S/C11H16IN3O/c1-7-4-3-5-8(2)15(7)10-9(12)11(16)14-6-13-10/h6-8H,3-5H2,1-2H3,(H,13,14,16)/t7-,8+
InChIKeyUZRMGHFVBRNOOU-OCAPTIKFSA-N
XLogP2.14
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Iodo-3-(2-piperidin-2-ylethyl)pyrimidin-4-one
CID 66308863
5-Iodo-6-methyl-3-(piperidin-2-ylmethyl)pyrimidin-4-one
CID 66340659
5-Iodo-6-methyl-3-(2-piperidin-2-ylethyl)pyrimidin-4-one
CID 66340660
5-amino-4-(2-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 135568287
5-amino-4-(2-ethylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 135568289
4-(2,4-dimethylpiperazin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136726430
5-iodo-4-(octan-4-ylamino)-1H-pyrimidin-6-one
CID 136731498
5-iodo-4-[(2-methylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136778296
4-[cyclopropyl(piperidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136805290
5-amino-4-[piperidin-2-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
CID 136805296
5-iodo-4-[piperidin-2-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
CID 136805300
5-amino-4-[ethyl(piperidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136805305

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one (CID 136878591) is 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one is C[C@@H]1CCC[C@H](C)N1c1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is UZRMGHFVBRNOOU-OCAPTIKFSA-N. The full InChI is InChI=1S/C11H16IN3O/c1-7-4-3-5-8(2)15(7)10-9(12)11(16)14-6-13-10/h6-8H,3-5H2,1-2H3,(H,13,14,16)/t7-,8+.
What are the key properties of 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 333.17 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136878591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).