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

C12H19IN4O — CID 136912694

IUPAC4-[(1,4-dimethylpiperidin-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCN1CCC(C)(CNc2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C12H19IN4O/c1-12(3-5-17(2)6-4-12)7-14-10-9(13)11(18)16-8-15-10/h8H,3-7H2,1-2H3,(H2,14,15,16,18)
InChIKeyIHJMCIVYFBASGI-UHFFFAOYSA-N
MW362.22 g/mol
LogP1.52
Rot. Bonds3

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

4-[(1,4-dimethylpiperidin-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136912694) has the molecular formula C12H19IN4O and a molecular weight of 362.22 g/mol. Its IUPAC name is 4-[(1,4-dimethylpiperidin-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1,4-dimethylpiperidin-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136912694
Molecular FormulaC12H19IN4O
Molecular Weight362.22 g/mol
Exact Mass362.06
IUPAC Name4-[(1,4-dimethylpiperidin-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCN1CCC(C)(CNc2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C12H19IN4O/c1-12(3-5-17(2)6-4-12)7-14-10-9(13)11(18)16-8-15-10/h8H,3-7H2,1-2H3,(H2,14,15,16,18)
InChIKeyIHJMCIVYFBASGI-UHFFFAOYSA-N
XLogP1.52
TPSA61.02 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 ≤ 51.52
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-[(1,4-dimethylpiperidin-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1,4-dimethylpiperidin-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one (CID 136912694) is 4-[(1,4-dimethylpiperidin-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1,4-dimethylpiperidin-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1,4-dimethylpiperidin-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one is CN1CCC(C)(CNc2nc[nH]c(=O)c2I)CC1.
What is the InChIKey of 4-[(1,4-dimethylpiperidin-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is IHJMCIVYFBASGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN4O/c1-12(3-5-17(2)6-4-12)7-14-10-9(13)11(18)16-8-15-10/h8H,3-7H2,1-2H3,(H2,14,15,16,18).
What are the key properties of 4-[(1,4-dimethylpiperidin-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one?
4-[(1,4-dimethylpiperidin-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 362.22 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,4-dimethylpiperidin-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136912694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).