4-[(5-chloro-2,2-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one

C11H17ClIN3O — CID 136857336

IUPAC4-[(5-chloro-2,2-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(C)(CCCCl)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H17ClIN3O/c1-11(2,4-3-5-12)6-14-9-8(13)10(17)16-7-15-9/h7H,3-6H2,1-2H3,(H2,14,15,16,17)
InChIKeyZIZIYUSIEXSPEI-UHFFFAOYSA-N
MW369.63 g/mol
LogP2.83
Rot. Bonds6

About 4-[(5-chloro-2,2-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one

4-[(5-chloro-2,2-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136857336) has the molecular formula C11H17ClIN3O and a molecular weight of 369.63 g/mol. Its IUPAC name is 4-[(5-chloro-2,2-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(5-chloro-2,2-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136857336
Molecular FormulaC11H17ClIN3O
Molecular Weight369.63 g/mol
Exact Mass369.01
IUPAC Name4-[(5-chloro-2,2-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(C)(CCCCl)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H17ClIN3O/c1-11(2,4-3-5-12)6-14-9-8(13)10(17)16-7-15-9/h7H,3-6H2,1-2H3,(H2,14,15,16,17)
InChIKeyZIZIYUSIEXSPEI-UHFFFAOYSA-N
XLogP2.83
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.63
LogP ≤ 52.83
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2,2-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(5-chloro-2,2-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136857336) is 4-[(5-chloro-2,2-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(5-chloro-2,2-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(5-chloro-2,2-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one is CC(C)(CCCCl)CNc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[(5-chloro-2,2-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is ZIZIYUSIEXSPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClIN3O/c1-11(2,4-3-5-12)6-14-9-8(13)10(17)16-7-15-9/h7H,3-6H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 4-[(5-chloro-2,2-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(5-chloro-2,2-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 369.63 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2,2-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136857336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).