4-(4-chlorobutylamino)-5-iodo-1H-pyrimidin-6-one

C8H11ClIN3O — CID 136772482

IUPAC4-(4-chlorobutylamino)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCCCl)c1I
InChIInChI=1S/C8H11ClIN3O/c9-3-1-2-4-11-7-6(10)8(14)13-5-12-7/h5H,1-4H2,(H2,11,12,13,14)
InChIKeyPOXNFMIOPHUMSO-UHFFFAOYSA-N
MW327.55 g/mol
LogP1.81
Rot. Bonds5

About 4-(4-chlorobutylamino)-5-iodo-1H-pyrimidin-6-one

4-(4-chlorobutylamino)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136772482) has the molecular formula C8H11ClIN3O and a molecular weight of 327.55 g/mol. Its IUPAC name is 4-(4-chlorobutylamino)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-chlorobutylamino)-5-iodo-1H-pyrimidin-6-one
PubChem CID136772482
Molecular FormulaC8H11ClIN3O
Molecular Weight327.55 g/mol
Exact Mass326.96
IUPAC Name4-(4-chlorobutylamino)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCCCl)c1I
InChIInChI=1S/C8H11ClIN3O/c9-3-1-2-4-11-7-6(10)8(14)13-5-12-7/h5H,1-4H2,(H2,11,12,13,14)
InChIKeyPOXNFMIOPHUMSO-UHFFFAOYSA-N
XLogP1.81
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.55
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(6-chlorohexylamino)-1H-pyrimidin-6-one
CID 136755785
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
5-chloro-4-(5-chloropentylamino)-1H-pyrimidin-6-one
CID 136759226
4-(5-chloropentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136759228
5-chloro-4-(4-chlorobutylamino)-1H-pyrimidin-6-one
CID 136772480
5-bromo-4-(4-chlorobutylamino)-1H-pyrimidin-6-one
CID 136772481
4-[(3-chloro-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136805749
4-[(2-chloro-3-ethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136817749
4-[3-chloropropyl(cyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136827326
4-[5-chloropentyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136829850

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobutylamino)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-chlorobutylamino)-5-iodo-1H-pyrimidin-6-one (CID 136772482) is 4-(4-chlorobutylamino)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-chlorobutylamino)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-chlorobutylamino)-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCCCCl)c1I.
What is the InChIKey of 4-(4-chlorobutylamino)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is POXNFMIOPHUMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClIN3O/c9-3-1-2-4-11-7-6(10)8(14)13-5-12-7/h5H,1-4H2,(H2,11,12,13,14).
What are the key properties of 4-(4-chlorobutylamino)-5-iodo-1H-pyrimidin-6-one?
4-(4-chlorobutylamino)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 327.55 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobutylamino)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136772482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).