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

C10H13ClIN3O — CID 136747498

IUPAC4-[[2-(chloromethyl)cyclopentyl]amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCCC2CCl)c1I
InChIInChI=1S/C10H13ClIN3O/c11-4-6-2-1-3-7(6)15-9-8(12)10(16)14-5-13-9/h5-7H,1-4H2,(H2,13,14,15,16)
InChIKeyPWKXWZBNELLRLT-UHFFFAOYSA-N
MW353.59 g/mol
LogP2.19
Rot. Bonds3

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

4-[[2-(chloromethyl)cyclopentyl]amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136747498) has the molecular formula C10H13ClIN3O and a molecular weight of 353.59 g/mol. Its IUPAC name is 4-[[2-(chloromethyl)cyclopentyl]amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[2-(chloromethyl)cyclopentyl]amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136747498
Molecular FormulaC10H13ClIN3O
Molecular Weight353.59 g/mol
Exact Mass352.98
IUPAC Name4-[[2-(chloromethyl)cyclopentyl]amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCCC2CCl)c1I
InChIInChI=1S/C10H13ClIN3O/c11-4-6-2-1-3-7(6)15-9-8(12)10(16)14-5-13-9/h5-7H,1-4H2,(H2,13,14,15,16)
InChIKeyPWKXWZBNELLRLT-UHFFFAOYSA-N
XLogP2.19
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.59
LogP ≤ 52.19
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
5-chloro-4-[[2-(chloromethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
CID 136747496
5-bromo-4-[[2-(chloromethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
CID 136747497
4-[[2-(chloromethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136747502
4-(6-chlorohexylamino)-5-iodo-1H-pyrimidin-6-one
CID 136755788
4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136758184
4-[(2-chloro-3-ethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136817749
4-[(1-chloro-4-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136848619
4-[(5-chloro-4-methylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136901091
5-chloro-4-[(3-chlorocyclopentyl)methylamino]-1H-pyrimidin-6-one
CID 136902366
4-[(3-chlorocyclopentyl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136902368
4-[(3-chlorocyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136902375

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(chloromethyl)cyclopentyl]amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[[2-(chloromethyl)cyclopentyl]amino]-5-iodo-1H-pyrimidin-6-one (CID 136747498) is 4-[[2-(chloromethyl)cyclopentyl]amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[2-(chloromethyl)cyclopentyl]amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[2-(chloromethyl)cyclopentyl]amino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2CCCC2CCl)c1I.
What is the InChIKey of 4-[[2-(chloromethyl)cyclopentyl]amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is PWKXWZBNELLRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClIN3O/c11-4-6-2-1-3-7(6)15-9-8(12)10(16)14-5-13-9/h5-7H,1-4H2,(H2,13,14,15,16).
What are the key properties of 4-[[2-(chloromethyl)cyclopentyl]amino]-5-iodo-1H-pyrimidin-6-one?
4-[[2-(chloromethyl)cyclopentyl]amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 353.59 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(chloromethyl)cyclopentyl]amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136747498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).