4-(4-tert-butylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one

C13H20IN3O — CID 136957733

IUPAC4-(4-tert-butylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCC(C)(C)C1CCN(c2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C13H20IN3O/c1-13(2,3)9-4-6-17(7-5-9)11-10(14)12(18)16-8-15-11/h8-9H,4-7H2,1-3H3,(H,15,16,18)
InChIKeyWARGGMTYKNADPY-UHFFFAOYSA-N
MW361.23 g/mol
LogP2.64
Rot. Bonds1

About 4-(4-tert-butylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one

4-(4-tert-butylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136957733) has the molecular formula C13H20IN3O and a molecular weight of 361.23 g/mol. Its IUPAC name is 4-(4-tert-butylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-tert-butylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID136957733
Molecular FormulaC13H20IN3O
Molecular Weight361.23 g/mol
Exact Mass361.07
IUPAC Name4-(4-tert-butylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCC(C)(C)C1CCN(c2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C13H20IN3O/c1-13(2,3)9-4-6-17(7-5-9)11-10(14)12(18)16-8-15-11/h8-9H,4-7H2,1-3H3,(H,15,16,18)
InChIKeyWARGGMTYKNADPY-UHFFFAOYSA-N
XLogP2.64
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 52.64
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

4-[4-(bromomethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136971982
5-iodo-4-piperazin-1-yl-1H-pyrimidin-6-one
CID 136957743
4-(3-hydroxypyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136957758
5-iodo-4-(3-propan-2-ylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136958087
4-(4-cyclopentylpiperazin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136954302
4-(3-amino-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136978258
5-iodo-4-(1-oxo-1,4-thiazinan-4-yl)-1H-pyrimidin-6-one
CID 136994013
4-[3-(chloromethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136971835
4-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 137012742
4-[4-(aminomethyl)-4-methylsulfanylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 137015987
4-(3,3-dimethylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136957881
4-(3-ethyl-3-hydroxyazetidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136979709

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-tert-butylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one (CID 136957733) is 4-(4-tert-butylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-tert-butylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-tert-butylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one is CC(C)(C)C1CCN(c2nc[nH]c(=O)c2I)CC1.
What is the InChIKey of 4-(4-tert-butylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is WARGGMTYKNADPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20IN3O/c1-13(2,3)9-4-6-17(7-5-9)11-10(14)12(18)16-8-15-11/h8-9H,4-7H2,1-3H3,(H,15,16,18).
What are the key properties of 4-(4-tert-butylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
4-(4-tert-butylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 361.23 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136957733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).