4-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one

C12H19IN4O — CID 136957603

IUPAC4-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESCN(C)CC1CCN(c2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C12H19IN4O/c1-16(2)7-9-3-5-17(6-4-9)11-10(13)12(18)15-8-14-11/h8-9H,3-7H2,1-2H3,(H,14,15,18)
InChIKeyLTIRMMDIEHKQOJ-UHFFFAOYSA-N
MW362.22 g/mol
LogP1.15
Rot. Bonds3

About 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one

4-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136957603) has the molecular formula C12H19IN4O and a molecular weight of 362.22 g/mol. Its IUPAC name is 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
PubChem CID136957603
Molecular FormulaC12H19IN4O
Molecular Weight362.22 g/mol
Exact Mass362.06
IUPAC Name4-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESCN(C)CC1CCN(c2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C12H19IN4O/c1-16(2)7-9-3-5-17(6-4-9)11-10(13)12(18)15-8-14-11/h8-9H,3-7H2,1-2H3,(H,14,15,18)
InChIKeyLTIRMMDIEHKQOJ-UHFFFAOYSA-N
XLogP1.15
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 51.15
H-Bond Donors ≤ 51
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
5-iodo-4-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 137015676
2-[4-(Aminomethyl)-4-methylpiperidin-1-yl]-5-iodo-3-methylpyrimidin-4-one
CID 141509075
6-Amino-3,5-dimethyl-2-(4-methylpiperidin-1-yl)pyrimidin-4-one
CID 155002505
5-methyl-4-piperidin-1-yl-1H-pyrimidin-6-one
CID 173527972
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
5-Iodo-3-(piperidin-4-ylmethyl)pyrimidin-4-one
CID 66308649
5-Iodo-6-methyl-3-(piperidin-4-ylmethyl)pyrimidin-4-one
CID 66340229
5-Iodo-3-(2-piperidin-4-ylethyl)pyrimidin-4-one
CID 105061180
5-Iodo-6-methyl-3-(2-piperidin-4-ylethyl)pyrimidin-4-one
CID 105061181
5-amino-4-(3-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 135568286

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one (CID 136957603) is 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one is CN(C)CC1CCN(c2nc[nH]c(=O)c2I)CC1.
What is the InChIKey of 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is LTIRMMDIEHKQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN4O/c1-16(2)7-9-3-5-17(6-4-9)11-10(13)12(18)15-8-14-11/h8-9H,3-7H2,1-2H3,(H,14,15,18).
What are the key properties of 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
4-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 362.22 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136957603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).