4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one

C12H19IN4O — CID 136869161

IUPAC4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESCCC1CCN(c2nc[nH]c(=O)c2I)C(CN)C1
InChIInChI=1S/C12H19IN4O/c1-2-8-3-4-17(9(5-8)6-14)11-10(13)12(18)16-7-15-11/h7-9H,2-6,14H2,1H3,(H,15,16,18)
InChIKeyJNVQZTQEIUSSEA-UHFFFAOYSA-N
MW362.22 g/mol
LogP1.33
Rot. Bonds3

About 4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one

4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136869161) has the molecular formula C12H19IN4O and a molecular weight of 362.22 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
PubChem CID136869161
Molecular FormulaC12H19IN4O
Molecular Weight362.22 g/mol
Exact Mass362.06
IUPAC Name4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESCCC1CCN(c2nc[nH]c(=O)c2I)C(CN)C1
InChIInChI=1S/C12H19IN4O/c1-2-8-3-4-17(9(5-8)6-14)11-10(13)12(18)16-7-15-11/h7-9H,2-6,14H2,1H3,(H,15,16,18)
InChIKeyJNVQZTQEIUSSEA-UHFFFAOYSA-N
XLogP1.33
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 51.33
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-3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one
CID 66308043
5-Iodo-6-methyl-3-(2-piperidin-3-ylethyl)pyrimidin-4-one
CID 66341340
5-Iodo-6-methyl-3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one
CID 66343138
5-amino-4-(3-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 135568286
5-amino-4-(2-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 135568287
5-amino-4-(4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 135568288
4-[2-(2-aminoethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one
CID 136704111
5-amino-4-(4-propan-2-ylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136731876
5-amino-4-[(3,3-dimethylpiperidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136733816
4-[(3,3-dimethylpiperidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136733820
5-iodo-4-[(2-methylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136778296
5-iodo-4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136781022

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one (CID 136869161) is 4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one is CCC1CCN(c2nc[nH]c(=O)c2I)C(CN)C1.
What is the InChIKey of 4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is JNVQZTQEIUSSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN4O/c1-2-8-3-4-17(9(5-8)6-14)11-10(13)12(18)16-7-15-11/h7-9H,2-6,14H2,1H3,(H,15,16,18).
What are the key properties of 4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 362.22 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136869161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).