2-(chloromethyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one

C10H12ClIN2O — CID 136729885

IUPAC2-(chloromethyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCl)nc(C2CCCC2)c1I
InChIInChI=1S/C10H12ClIN2O/c11-5-7-13-9(6-3-1-2-4-6)8(12)10(15)14-7/h6H,1-5H2,(H,13,14,15)
InChIKeyZSQOFSVBHDNPKT-UHFFFAOYSA-N
MW338.58 g/mol
LogP2.77
Rot. Bonds2

About 2-(chloromethyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one

2-(chloromethyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one (PubChem CID 136729885) has the molecular formula C10H12ClIN2O and a molecular weight of 338.58 g/mol. Its IUPAC name is 2-(chloromethyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(chloromethyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one
PubChem CID136729885
Molecular FormulaC10H12ClIN2O
Molecular Weight338.58 g/mol
Exact Mass337.97
IUPAC Name2-(chloromethyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CCl)nc(C2CCCC2)c1I
InChIInChI=1S/C10H12ClIN2O/c11-5-7-13-9(6-3-1-2-4-6)8(12)10(15)14-7/h6H,1-5H2,(H,13,14,15)
InChIKeyZSQOFSVBHDNPKT-UHFFFAOYSA-N
XLogP2.77
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.58
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-cyclopentyl-2-[2-(diethylamino)ethyl]-5-iodo-1H-pyrimidin-6-one
CID 136729870
4-cyclopentyl-2-cyclopropyl-5-iodo-1H-pyrimidin-6-one
CID 136729802
4-cyclopentyl-5-iodo-2-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one
CID 136729851
4-cyclopropyl-5-iodo-2-(oxan-2-ylmethyl)-1H-pyrimidin-6-one
CID 136730225
4-cyclopropyl-5-iodo-2-(2-methoxypropyl)-1H-pyrimidin-6-one
CID 136730224
4-cyclopentyl-5-iodo-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136729854
4-cyclopentyl-2-[cyclopropyl(methoxy)methyl]-5-iodo-1H-pyrimidin-6-one
CID 136997924
5-bromo-4-cyclopentyl-2-[(dimethylamino)methyl]-1H-pyrimidin-6-one
CID 136964464
4-cyclopentyl-5-iodo-2-(2-methylphenyl)-1H-pyrimidin-6-one
CID 136729850
2-(3-bromo-4-chlorophenyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one
CID 136729773
2-(4-bromothiophen-2-yl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one
CID 136729880
4-cyclopentyl-5-iodo-2-(2-methylpyrazol-3-yl)-1H-pyrimidin-6-one
CID 137005328

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-(chloromethyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one (CID 136729885) is 2-(chloromethyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(chloromethyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-(chloromethyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one is O=c1[nH]c(CCl)nc(C2CCCC2)c1I.
What is the InChIKey of 2-(chloromethyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one?
The InChIKey is ZSQOFSVBHDNPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClIN2O/c11-5-7-13-9(6-3-1-2-4-6)8(12)10(15)14-7/h6H,1-5H2,(H,13,14,15).
What are the key properties of 2-(chloromethyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one?
2-(chloromethyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one has a molecular weight of 338.58 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136729885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).