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

C10H15ClIN3O — CID 136857325

IUPAC4-[(4-chloro-2,2-dimethylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(C)(CCCl)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C10H15ClIN3O/c1-10(2,3-4-11)5-13-8-7(12)9(16)15-6-14-8/h6H,3-5H2,1-2H3,(H2,13,14,15,16)
InChIKeyXATLYMZZFLWJSF-UHFFFAOYSA-N
MW355.61 g/mol
LogP2.44
Rot. Bonds5

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

4-[(4-chloro-2,2-dimethylbutyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136857325) has the molecular formula C10H15ClIN3O and a molecular weight of 355.61 g/mol. Its IUPAC name is 4-[(4-chloro-2,2-dimethylbutyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-chloro-2,2-dimethylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136857325
Molecular FormulaC10H15ClIN3O
Molecular Weight355.61 g/mol
Exact Mass354.99
IUPAC Name4-[(4-chloro-2,2-dimethylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(C)(CCCl)CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C10H15ClIN3O/c1-10(2,3-4-11)5-13-8-7(12)9(16)15-6-14-8/h6H,3-5H2,1-2H3,(H2,13,14,15,16)
InChIKeyXATLYMZZFLWJSF-UHFFFAOYSA-N
XLogP2.44
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.61
LogP ≤ 52.44
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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Related Compounds

4-[2-(2-chloroethyl)pentylamino]-5-iodo-1H-pyrimidin-6-one
CID 136704115
4-(6-chlorohexylamino)-5-iodo-1H-pyrimidin-6-one
CID 136755788
4-[(1-chloro-3-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136757492
4-(5-chloropentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136759228
4-(2,2-dimethylbutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136768844
4-(4-chlorobutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136772482
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-[(1-chloro-4-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136848619
4-[(1-chloro-4,4-dimethylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136848623
5-chloro-4-[(4-chloro-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136857324
5-bromo-4-[(4-chloro-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136857326

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2,2-dimethylbutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-chloro-2,2-dimethylbutyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136857325) is 4-[(4-chloro-2,2-dimethylbutyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-chloro-2,2-dimethylbutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-chloro-2,2-dimethylbutyl)amino]-5-iodo-1H-pyrimidin-6-one is CC(C)(CCCl)CNc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[(4-chloro-2,2-dimethylbutyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is XATLYMZZFLWJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClIN3O/c1-10(2,3-4-11)5-13-8-7(12)9(16)15-6-14-8/h6H,3-5H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 4-[(4-chloro-2,2-dimethylbutyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(4-chloro-2,2-dimethylbutyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 355.61 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2,2-dimethylbutyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136857325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).