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

C13H21N3O2 — CID 136960385

IUPAC4-amino-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
SMILESCOC1(c2nc(N)cc(=O)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C13H21N3O2/c1-12(2)4-6-13(18-3,7-5-12)11-15-9(14)8-10(17)16-11/h8H,4-7H2,1-3H3,(H3,14,15,16,17)
InChIKeyBOPLBHASDBGCSF-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.79
Rot. Bonds2

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

4-amino-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one (PubChem CID 136960385) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-amino-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
PubChem CID136960385
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name4-amino-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
SMILESCOC1(c2nc(N)cc(=O)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C13H21N3O2/c1-12(2)4-6-13(18-3,7-5-12)11-15-9(14)8-10(17)16-11/h8H,4-7H2,1-3H3,(H3,14,15,16,17)
InChIKeyBOPLBHASDBGCSF-UHFFFAOYSA-N
XLogP1.79
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136963838
5-fluoro-2-(1-methoxy-4,4-dimethylcyclohexyl)-4-methyl-1H-pyrimidin-6-one
CID 136963839
2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 113559511
2-(1-ethoxy-3-methylcyclohexyl)-4-hydroxy-1H-pyrimidin-6-one
CID 113559530
2-(1-ethoxy-4-methylcyclohexyl)-4-hydroxy-1H-pyrimidin-6-one
CID 113559532
4-hydroxy-2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one
CID 113559533
5-bromo-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 113559577
2-(1-methoxycyclohexyl)-1H-pyrimidin-6-one
CID 116744916
2-(1-ethoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one
CID 116744917
2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one
CID 116744925
2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one
CID 116744927
2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one
CID 116744928

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one (CID 136960385) is 4-amino-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one is COC1(c2nc(N)cc(=O)[nH]2)CCC(C)(C)CC1.
What is the InChIKey of 4-amino-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one?
The InChIKey is BOPLBHASDBGCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-12(2)4-6-13(18-3,7-5-12)11-15-9(14)8-10(17)16-11/h8H,4-7H2,1-3H3,(H3,14,15,16,17).
What are the key properties of 4-amino-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one?
4-amino-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one has a molecular weight of 251.33 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136960385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).