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

C11H15ClIN3O — CID 136772457

IUPAC4-[4-(1-chloroethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESCC(Cl)C1CCN(c2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C11H15ClIN3O/c1-7(12)8-2-4-16(5-3-8)10-9(13)11(17)15-6-14-10/h6-8H,2-5H2,1H3,(H,14,15,17)
InChIKeyGTAYKFBMGMYCJW-UHFFFAOYSA-N
MW367.62 g/mol
LogP2.22
Rot. Bonds2

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

4-[4-(1-chloroethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136772457) has the molecular formula C11H15ClIN3O and a molecular weight of 367.62 g/mol. Its IUPAC name is 4-[4-(1-chloroethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-(1-chloroethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
PubChem CID136772457
Molecular FormulaC11H15ClIN3O
Molecular Weight367.62 g/mol
Exact Mass366.99
IUPAC Name4-[4-(1-chloroethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESCC(Cl)C1CCN(c2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C11H15ClIN3O/c1-7(12)8-2-4-16(5-3-8)10-9(13)11(17)15-6-14-10/h6-8H,2-5H2,1H3,(H,14,15,17)
InChIKeyGTAYKFBMGMYCJW-UHFFFAOYSA-N
XLogP2.22
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.62
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-chloroethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one
CID 136704115
5-chloro-4-(3-chloro-4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136749170
5-bromo-4-(3-chloro-4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136749171
4-(3-chloro-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136749172
4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136758184
5-chloro-4-[4-(1-chloroethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136772455
5-bromo-4-[4-(1-chloroethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136772456
4-[(2-chloro-3-ethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136817749
4-[5-chloropentyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136829850
4-[(5-chloro-2,2-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136857336
4-[[2-(chloromethyl)-2-ethylbutyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136864245
4-[(5-chloro-4-methylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136901091

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-chloroethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-(1-chloroethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one (CID 136772457) is 4-[4-(1-chloroethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-(1-chloroethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-(1-chloroethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one is CC(Cl)C1CCN(c2nc[nH]c(=O)c2I)CC1.
What is the InChIKey of 4-[4-(1-chloroethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is GTAYKFBMGMYCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClIN3O/c1-7(12)8-2-4-16(5-3-8)10-9(13)11(17)15-6-14-10/h6-8H,2-5H2,1H3,(H,14,15,17).
What are the key properties of 4-[4-(1-chloroethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
4-[4-(1-chloroethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 367.62 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-chloroethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136772457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).