4-(3-chloropropylamino)-5-iodo-1H-pyrimidin-6-one

C7H9ClIN3O — CID 136971847

IUPAC4-(3-chloropropylamino)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCCl)c1I
InChIInChI=1S/C7H9ClIN3O/c8-2-1-3-10-6-5(9)7(13)12-4-11-6/h4H,1-3H2,(H2,10,11,12,13)
InChIKeyGNCQEPSICBBEOJ-UHFFFAOYSA-N
MW313.53 g/mol
LogP1.42
Rot. Bonds4

About 4-(3-chloropropylamino)-5-iodo-1H-pyrimidin-6-one

4-(3-chloropropylamino)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136971847) has the molecular formula C7H9ClIN3O and a molecular weight of 313.53 g/mol. Its IUPAC name is 4-(3-chloropropylamino)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-chloropropylamino)-5-iodo-1H-pyrimidin-6-one
PubChem CID136971847
Molecular FormulaC7H9ClIN3O
Molecular Weight313.53 g/mol
Exact Mass312.95
IUPAC Name4-(3-chloropropylamino)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCCl)c1I
InChIInChI=1S/C7H9ClIN3O/c8-2-1-3-10-6-5(9)7(13)12-4-11-6/h4H,1-3H2,(H2,10,11,12,13)
InChIKeyGNCQEPSICBBEOJ-UHFFFAOYSA-N
XLogP1.42
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.53
LogP ≤ 51.42
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-[3-(2-chloroethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136730521
4-(6-chlorohexylamino)-5-iodo-1H-pyrimidin-6-one
CID 136755788
4-(5-chloropentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136759228
5-chloro-4-(4-chlorobutylamino)-1H-pyrimidin-6-one
CID 136772480
4-(4-chlorobutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136772482
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
4-[(4-chloro-2,2-dimethylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136857325
4-(4-chloropentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136902371
6-(Ethylamino)-5-iodopyrimidin-4(3H)-one
CID 136914103
5-iodo-4-(propylamino)-1H-pyrimidin-6-one
CID 136955881
4-[3-chloropropyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136971774

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropylamino)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-chloropropylamino)-5-iodo-1H-pyrimidin-6-one (CID 136971847) is 4-(3-chloropropylamino)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-chloropropylamino)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-chloropropylamino)-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCCCl)c1I.
What is the InChIKey of 4-(3-chloropropylamino)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is GNCQEPSICBBEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClIN3O/c8-2-1-3-10-6-5(9)7(13)12-4-11-6/h4H,1-3H2,(H2,10,11,12,13).
What are the key properties of 4-(3-chloropropylamino)-5-iodo-1H-pyrimidin-6-one?
4-(3-chloropropylamino)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 313.53 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropylamino)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136971847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).