5-(chloromethyl)-2-[cyclohexyl(ethoxy)methyl]-1H-pyrimidin-6-one

C14H21ClN2O2 — CID 114205222

IUPAC5-(chloromethyl)-2-[cyclohexyl(ethoxy)methyl]-1H-pyrimidin-6-one
SMILESCCOC(c1ncc(CCl)c(=O)[nH]1)C1CCCCC1
InChIInChI=1S/C14H21ClN2O2/c1-2-19-12(10-6-4-3-5-7-10)13-16-9-11(8-15)14(18)17-13/h9-10,12H,2-8H2,1H3,(H,16,17,18)
InChIKeyDQOMZXIZSDUOQW-UHFFFAOYSA-N
MW284.79 g/mol
LogP3.17
Rot. Bonds5

About 5-(chloromethyl)-2-[cyclohexyl(ethoxy)methyl]-1H-pyrimidin-6-one

5-(chloromethyl)-2-[cyclohexyl(ethoxy)methyl]-1H-pyrimidin-6-one (PubChem CID 114205222) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 5-(chloromethyl)-2-[cyclohexyl(ethoxy)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(chloromethyl)-2-[cyclohexyl(ethoxy)methyl]-1H-pyrimidin-6-one
PubChem CID114205222
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name5-(chloromethyl)-2-[cyclohexyl(ethoxy)methyl]-1H-pyrimidin-6-one
SMILESCCOC(c1ncc(CCl)c(=O)[nH]1)C1CCCCC1
InChIInChI=1S/C14H21ClN2O2/c1-2-19-12(10-6-4-3-5-7-10)13-16-9-11(8-15)14(18)17-13/h9-10,12H,2-8H2,1H3,(H,16,17,18)
InChIKeyDQOMZXIZSDUOQW-UHFFFAOYSA-N
XLogP3.17
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[cyclohexyl(ethoxy)methyl]-1H-pyrimidin-6-one
CID 113559510
2-[cyclohexyl(ethoxy)methyl]-5-iodo-1H-pyrimidin-6-one
CID 113559578
5-(chloromethyl)-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one
CID 114205199
5-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one
CID 114205215
5-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 114205226
2-[cyclohexyl(methoxy)methyl]-1H-pyrimidin-6-one
CID 116744929
5-bromo-2-[cyclohexyl(ethoxy)methyl]-1H-pyrimidin-6-one
CID 116745480
2-[cyclohexyl(methoxy)methyl]-5-iodo-1H-pyrimidin-6-one
CID 116745508
2-[cyclohexyl(methoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 116782603
2-[cyclohexyl(ethoxy)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 116782613
5-(aminomethyl)-2-[cyclohexyl(methoxy)methyl]-1H-pyrimidin-6-one
CID 116782625
5-(aminomethyl)-2-[cyclohexyl(ethoxy)methyl]-1H-pyrimidin-6-one
CID 116782635

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-[cyclohexyl(ethoxy)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-(chloromethyl)-2-[cyclohexyl(ethoxy)methyl]-1H-pyrimidin-6-one (CID 114205222) is 5-(chloromethyl)-2-[cyclohexyl(ethoxy)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(chloromethyl)-2-[cyclohexyl(ethoxy)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-(chloromethyl)-2-[cyclohexyl(ethoxy)methyl]-1H-pyrimidin-6-one is CCOC(c1ncc(CCl)c(=O)[nH]1)C1CCCCC1.
What is the InChIKey of 5-(chloromethyl)-2-[cyclohexyl(ethoxy)methyl]-1H-pyrimidin-6-one?
The InChIKey is DQOMZXIZSDUOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-2-19-12(10-6-4-3-5-7-10)13-16-9-11(8-15)14(18)17-13/h9-10,12H,2-8H2,1H3,(H,16,17,18).
What are the key properties of 5-(chloromethyl)-2-[cyclohexyl(ethoxy)methyl]-1H-pyrimidin-6-one?
5-(chloromethyl)-2-[cyclohexyl(ethoxy)methyl]-1H-pyrimidin-6-one has a molecular weight of 284.79 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-[cyclohexyl(ethoxy)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 114205222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).