4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one

C11H17IN4O — CID 136912680

IUPAC4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESCC1(CN)CCN(c2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C11H17IN4O/c1-11(6-13)2-4-16(5-3-11)9-8(12)10(17)15-7-14-9/h7H,2-6,13H2,1H3,(H,14,15,17)
InChIKeyONBUILUDLTWLBN-UHFFFAOYSA-N
MW348.19 g/mol
LogP0.94
Rot. Bonds2

About 4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one

4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136912680) has the molecular formula C11H17IN4O and a molecular weight of 348.19 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
PubChem CID136912680
Molecular FormulaC11H17IN4O
Molecular Weight348.19 g/mol
Exact Mass348.04
IUPAC Name4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESCC1(CN)CCN(c2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C11H17IN4O/c1-11(6-13)2-4-16(5-3-11)9-8(12)10(17)15-7-14-9/h7H,2-6,13H2,1H3,(H,14,15,17)
InChIKeyONBUILUDLTWLBN-UHFFFAOYSA-N
XLogP0.94
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-4-[4-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136957963
[1-(4-Amino-5-iodo-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methylcarbamic acid
CID 135316087
4-(3,3,5,5-tetramethylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136482268
2-[4-(Aminomethyl)-4-methylpiperidin-1-yl]-5-iodo-3-methylpyrimidin-4-one
CID 141509075
6-Amino-2-(4,4-dimethylpiperidin-1-yl)-5-iodo-3-methylpyrimidin-4-one
CID 175053872
6-Amino-5-iodo-3-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-4-one
CID 175829408
4-[cyclobutylmethyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136716230
4-(2,8-diazaspiro[5.5]undecan-2-yl)-5-iodo-1H-pyrimidin-6-one
CID 136742765
4-(2,2-dimethylbutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136768844
N-[[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]methyl]acetamide
CID 136792775
5-iodo-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136794535
5-iodo-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
CID 136805341

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one (CID 136912680) is 4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one is CC1(CN)CCN(c2nc[nH]c(=O)c2I)CC1.
What is the InChIKey of 4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is ONBUILUDLTWLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN4O/c1-11(6-13)2-4-16(5-3-11)9-8(12)10(17)15-7-14-9/h7H,2-6,13H2,1H3,(H,14,15,17).
What are the key properties of 4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 348.19 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136912680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).