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

C17H28N2O2 — CID 136963605

IUPAC4-tert-butyl-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
SMILESCOC1(c2nc(C(C)(C)C)cc(=O)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C17H28N2O2/c1-15(2,3)12-11-13(20)19-14(18-12)17(21-6)9-7-16(4,5)8-10-17/h11H,7-10H2,1-6H3,(H,18,19,20)
InChIKeyVHARHFHNCSHKNK-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.51
Rot. Bonds2

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

4-tert-butyl-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one (PubChem CID 136963605) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 4-tert-butyl-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-tert-butyl-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
PubChem CID136963605
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name4-tert-butyl-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
SMILESCOC1(c2nc(C(C)(C)C)cc(=O)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C17H28N2O2/c1-15(2,3)12-11-13(20)19-14(18-12)17(21-6)9-7-16(4,5)8-10-17/h11H,7-10H2,1-6H3,(H,18,19,20)
InChIKeyVHARHFHNCSHKNK-UHFFFAOYSA-N
XLogP3.51
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-methoxy-4,4-dimethylcyclohexyl)-4-methyl-1H-pyrimidin-6-one
CID 136963567
2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 116744932
6-tert-butyl-2-(1-methoxy-4,4-dimethylcyclohexyl)pyrimidin-4-amine
CID 116775622
4-hydroxy-2-(1-methoxycyclobutyl)-1H-pyrimidin-6-one
CID 116705665
2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one
CID 136963554
4-amino-2-(1-methoxycyclopentyl)-1H-pyrimidin-6-one
CID 136773806
4-cyclopentyl-2-(1-methoxycyclobutyl)-1H-pyrimidin-6-one
CID 136983286
4-cyclopentyl-2-(1-methoxycyclohexyl)-1H-pyrimidin-6-one
CID 136964163
2-(1-methoxycyclobutyl)-4-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one
CID 136965435
4-tert-butyl-2-[cyclopropyl(methoxy)methyl]-1H-pyrimidin-6-one
CID 136997573
4-tert-butyl-2-piperidin-1-yl-1H-pyrimidin-6-one
CID 135973612
2-(1-methoxy-4-methylcyclohexyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one
CID 137017949

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-tert-butyl-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one (CID 136963605) is 4-tert-butyl-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-tert-butyl-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-tert-butyl-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one is COC1(c2nc(C(C)(C)C)cc(=O)[nH]2)CCC(C)(C)CC1.
What is the InChIKey of 4-tert-butyl-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one?
The InChIKey is VHARHFHNCSHKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-15(2,3)12-11-13(20)19-14(18-12)17(21-6)9-7-16(4,5)8-10-17/h11H,7-10H2,1-6H3,(H,18,19,20).
What are the key properties of 4-tert-butyl-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one?
4-tert-butyl-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one has a molecular weight of 292.42 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136963605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).