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

C12H17ClIN3O — CID 136990250

IUPAC4-[[1-(chloromethyl)-4-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC1CCC(CCl)(Nc2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C12H17ClIN3O/c1-8-2-4-12(6-13,5-3-8)17-10-9(14)11(18)16-7-15-10/h7-8H,2-6H2,1H3,(H2,15,16,17,18)
InChIKeyHECFHFXBOKXWLG-UHFFFAOYSA-N
MW381.65 g/mol
LogP2.97
Rot. Bonds3

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

4-[[1-(chloromethyl)-4-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136990250) has the molecular formula C12H17ClIN3O and a molecular weight of 381.65 g/mol. Its IUPAC name is 4-[[1-(chloromethyl)-4-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[1-(chloromethyl)-4-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136990250
Molecular FormulaC12H17ClIN3O
Molecular Weight381.65 g/mol
Exact Mass381.01
IUPAC Name4-[[1-(chloromethyl)-4-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC1CCC(CCl)(Nc2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C12H17ClIN3O/c1-8-2-4-12(6-13,5-3-8)17-10-9(14)11(18)16-7-15-10/h7-8H,2-6H2,1H3,(H2,15,16,17,18)
InChIKeyHECFHFXBOKXWLG-UHFFFAOYSA-N
XLogP2.97
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.65
LogP ≤ 52.97
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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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(chloromethyl)-4-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[[1-(chloromethyl)-4-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one (CID 136990250) is 4-[[1-(chloromethyl)-4-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[1-(chloromethyl)-4-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[1-(chloromethyl)-4-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one is CC1CCC(CCl)(Nc2nc[nH]c(=O)c2I)CC1.
What is the InChIKey of 4-[[1-(chloromethyl)-4-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is HECFHFXBOKXWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClIN3O/c1-8-2-4-12(6-13,5-3-8)17-10-9(14)11(18)16-7-15-10/h7-8H,2-6H2,1H3,(H2,15,16,17,18).
What are the key properties of 4-[[1-(chloromethyl)-4-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one?
4-[[1-(chloromethyl)-4-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 381.65 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(chloromethyl)-4-methylcyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136990250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).