5-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one

C14H21ClN2O2 — CID 114205215

IUPAC5-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one
SMILESCCOC1(c2ncc(CCl)c(=O)[nH]2)CCCCCC1
InChIInChI=1S/C14H21ClN2O2/c1-2-19-14(7-5-3-4-6-8-14)13-16-10-11(9-15)12(18)17-13/h10H,2-9H2,1H3,(H,16,17,18)
InChIKeyWVDMHFIRRYKCTC-UHFFFAOYSA-N
MW284.79 g/mol
LogP3.09
Rot. Bonds4

About 5-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one

5-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one (PubChem CID 114205215) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one
PubChem CID114205215
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name5-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one
SMILESCCOC1(c2ncc(CCl)c(=O)[nH]2)CCCCCC1
InChIInChI=1S/C14H21ClN2O2/c1-2-19-14(7-5-3-4-6-8-14)13-16-10-11(9-15)12(18)17-13/h10H,2-9H2,1H3,(H,16,17,18)
InChIKeyWVDMHFIRRYKCTC-UHFFFAOYSA-N
XLogP3.09
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 53.09
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

5-(chloromethyl)-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one
CID 114205199
5-(chloromethyl)-2-[cyclohexyl(ethoxy)methyl]-1H-pyrimidin-6-one
CID 114205222
5-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 114205226
5-(bromomethyl)-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
CID 114205549
2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one
CID 116744924
2-(1-ethoxycycloheptyl)-5-iodo-1H-pyrimidin-6-one
CID 116745505
2-(1-methoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 116782610
2-(1-ethoxycycloheptyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 116782618
5-(aminomethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one
CID 116782623
5-(aminomethyl)-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
CID 116782629
4-amino-2-(1-ethoxycycloheptyl)-5-methyl-1H-pyrimidin-6-one
CID 136960403
4-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one
CID 136983423

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one (CID 114205215) is 5-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one is CCOC1(c2ncc(CCl)c(=O)[nH]2)CCCCCC1.
What is the InChIKey of 5-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one?
The InChIKey is WVDMHFIRRYKCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-2-19-14(7-5-3-4-6-8-14)13-16-10-11(9-15)12(18)17-13/h10H,2-9H2,1H3,(H,16,17,18).
What are the key properties of 5-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one?
5-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one has a molecular weight of 284.79 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114205215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).