2-(1-methoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one

C15H23N3O2 — CID 136941365

IUPAC2-(1-methoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCOC1(c2nc3c(c(=O)[nH]2)CNC3)CCC(C)(C)CC1
InChIInChI=1S/C15H23N3O2/c1-14(2)4-6-15(20-3,7-5-14)13-17-11-9-16-8-10(11)12(19)18-13/h16H,4-9H2,1-3H3,(H,17,18,19)
InChIKeyJGZIGJLMWZKGKT-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.82
Rot. Bonds2

About 2-(1-methoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one

2-(1-methoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 136941365) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-(1-methoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-methoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID136941365
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name2-(1-methoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCOC1(c2nc3c(c(=O)[nH]2)CNC3)CCC(C)(C)CC1
InChIInChI=1S/C15H23N3O2/c1-14(2)4-6-15(20-3,7-5-14)13-17-11-9-16-8-10(11)12(19)18-13/h16H,4-9H2,1-3H3,(H,17,18,19)
InChIKeyJGZIGJLMWZKGKT-UHFFFAOYSA-N
XLogP1.82
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(1-methoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

5-(aminomethyl)-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 116782633
2-(1-methoxy-4,4-dimethylcyclohexyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941131
2-(2-Methyloxan-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941262
2-[Cyclohexyl(ethoxy)methyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941268
2-(1-Ethoxycycloheptyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941269
2-(1-Methoxycyclopentyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941297
2-(1-Methoxy-4-methylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941300
2-(1-Methoxy-3-methylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941333
2-(1-Ethoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941334
2-(1-Methoxycycloheptyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941339
2-(1-Ethoxycyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941369
2-[Cyclohexyl(methoxy)methyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941400

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(1-methoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (CID 136941365) is 2-(1-methoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1-methoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(1-methoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is COC1(c2nc3c(c(=O)[nH]2)CNC3)CCC(C)(C)CC1.
What is the InChIKey of 2-(1-methoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is JGZIGJLMWZKGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-14(2)4-6-15(20-3,7-5-14)13-17-11-9-16-8-10(11)12(19)18-13/h16H,4-9H2,1-3H3,(H,17,18,19).
What are the key properties of 2-(1-methoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
2-(1-methoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 277.37 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136941365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).