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

C14H21ClN2O2 — CID 137017669

IUPAC4-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
SMILESCOC1(c2nc(CCl)cc(=O)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C14H21ClN2O2/c1-13(2)4-6-14(19-3,7-5-13)12-16-10(9-15)8-11(18)17-12/h8H,4-7,9H2,1-3H3,(H,16,17,18)
InChIKeyICWMLMWNTRDWSC-UHFFFAOYSA-N
MW284.79 g/mol
LogP2.95
Rot. Bonds3

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

4-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one (PubChem CID 137017669) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
PubChem CID137017669
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name4-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
SMILESCOC1(c2nc(CCl)cc(=O)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C14H21ClN2O2/c1-13(2)4-6-14(19-3,7-5-13)12-16-10(9-15)8-11(18)17-12/h8H,4-7,9H2,1-3H3,(H,16,17,18)
InChIKeyICWMLMWNTRDWSC-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-fluoro-2-(1-methoxy-4,4-dimethylcyclohexyl)-4-methyl-1H-pyrimidin-6-one
CID 136963839
5-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 114205226
4-hydroxy-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 116745110
4-(chloromethyl)-2-(2-methyloxan-2-yl)-1H-pyrimidin-6-one
CID 136288569
4-(chloromethyl)-2-(1-methoxycyclopentyl)-1H-pyrimidin-6-one
CID 136773848
4-amino-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 136960385
4-amino-2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 136960390
2-(1-methoxycyclohexyl)-4-methyl-1H-pyrimidin-6-one
CID 136963555
2-(1-ethoxycyclohexyl)-4-methyl-1H-pyrimidin-6-one
CID 136963563
2-(1-ethoxy-4,4-dimethylcyclohexyl)-4-methyl-1H-pyrimidin-6-one
CID 136963566
2-(1-methoxy-4,4-dimethylcyclohexyl)-4-methyl-1H-pyrimidin-6-one
CID 136963567
2-(1-methoxy-4-methylcyclohexyl)-4-propyl-1H-pyrimidin-6-one
CID 136963580

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one (CID 137017669) is 4-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one is COC1(c2nc(CCl)cc(=O)[nH]2)CCC(C)(C)CC1.
What is the InChIKey of 4-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one?
The InChIKey is ICWMLMWNTRDWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-13(2)4-6-14(19-3,7-5-13)12-16-10(9-15)8-11(18)17-12/h8H,4-7,9H2,1-3H3,(H,16,17,18).
What are the key properties of 4-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one?
4-(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 4-(chloromethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137017669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).