5-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one

C14H21ClN2O2 — CID 114205226

IUPAC5-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
SMILESCOC1(c2ncc(CCl)c(=O)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C14H21ClN2O2/c1-13(2)4-6-14(19-3,7-5-13)12-16-9-10(8-15)11(18)17-12/h9H,4-8H2,1-3H3,(H,16,17,18)
InChIKeyJAGQDMQZUQKUFJ-UHFFFAOYSA-N
MW284.79 g/mol
LogP2.95
Rot. Bonds3

About 5-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one

5-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one (PubChem CID 114205226) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
PubChem CID114205226
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name5-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
SMILESCOC1(c2ncc(CCl)c(=O)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C14H21ClN2O2/c1-13(2)4-6-14(19-3,7-5-13)12-16-9-10(8-15)11(18)17-12/h9H,4-8H2,1-3H3,(H,16,17,18)
InChIKeyJAGQDMQZUQKUFJ-UHFFFAOYSA-N
XLogP2.95
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 52.95
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-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one
CID 114205215
5-(chloromethyl)-2-[cyclohexyl(ethoxy)methyl]-1H-pyrimidin-6-one
CID 114205222
2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 116744932
5-iodo-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 116745511
2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 116782608
2-(1-methoxy-4,4-dimethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 116782612
5-(aminomethyl)-2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 116782620
5-(aminomethyl)-2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one
CID 116782624
5-(aminomethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 116782633
4-amino-2-(1-methoxy-4,4-dimethylcyclohexyl)-5-methyl-1H-pyrimidin-6-one
CID 136960401
4-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 137017669

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one (CID 114205226) is 5-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one is COC1(c2ncc(CCl)c(=O)[nH]2)CCC(C)(C)CC1.
What is the InChIKey of 5-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one?
The InChIKey is JAGQDMQZUQKUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-13(2)4-6-14(19-3,7-5-13)12-16-9-10(8-15)11(18)17-12/h9H,4-8H2,1-3H3,(H,16,17,18).
What are the key properties of 5-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one?
5-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one has a molecular weight of 284.79 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114205226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).