4-(3-chloro-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one

C10H13ClIN3O — CID 136749172

IUPAC4-(3-chloro-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCC1CCN(c2nc[nH]c(=O)c2I)CC1Cl
InChIInChI=1S/C10H13ClIN3O/c1-6-2-3-15(4-7(6)11)9-8(12)10(16)14-5-13-9/h5-7H,2-4H2,1H3,(H,13,14,16)
InChIKeyDQCSMUPUFVHWHO-UHFFFAOYSA-N
MW353.59 g/mol
LogP1.83
Rot. Bonds1

About 4-(3-chloro-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one

4-(3-chloro-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136749172) has the molecular formula C10H13ClIN3O and a molecular weight of 353.59 g/mol. Its IUPAC name is 4-(3-chloro-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-chloro-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID136749172
Molecular FormulaC10H13ClIN3O
Molecular Weight353.59 g/mol
Exact Mass352.98
IUPAC Name4-(3-chloro-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCC1CCN(c2nc[nH]c(=O)c2I)CC1Cl
InChIInChI=1S/C10H13ClIN3O/c1-6-2-3-15(4-7(6)11)9-8(12)10(16)14-5-13-9/h5-7H,2-4H2,1H3,(H,13,14,16)
InChIKeyDQCSMUPUFVHWHO-UHFFFAOYSA-N
XLogP1.83
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.59
LogP ≤ 51.83
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-(4-propan-2-ylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136731873
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-[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-[4-(1-chloroethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136772457
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-[[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-(3-chloro-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-chloro-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one (CID 136749172) is 4-(3-chloro-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-chloro-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-chloro-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one is CC1CCN(c2nc[nH]c(=O)c2I)CC1Cl.
What is the InChIKey of 4-(3-chloro-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is DQCSMUPUFVHWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClIN3O/c1-6-2-3-15(4-7(6)11)9-8(12)10(16)14-5-13-9/h5-7H,2-4H2,1H3,(H,13,14,16).
What are the key properties of 4-(3-chloro-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
4-(3-chloro-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 353.59 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136749172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).