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

C14H21N3O2 — CID 136941300

IUPAC2-(1-methoxy-4-methylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCOC1(c2nc3c(c(=O)[nH]2)CNC3)CCC(C)CC1
InChIInChI=1S/C14H21N3O2/c1-9-3-5-14(19-2,6-4-9)13-16-11-8-15-7-10(11)12(18)17-13/h9,15H,3-8H2,1-2H3,(H,16,17,18)
InChIKeyMSHVDWKJBPCWKA-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.42
Rot. Bonds2

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

2-(1-methoxy-4-methylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 136941300) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-(1-methoxy-4-methylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-methoxy-4-methylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID136941300
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name2-(1-methoxy-4-methylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCOC1(c2nc3c(c(=O)[nH]2)CNC3)CCC(C)CC1
InChIInChI=1S/C14H21N3O2/c1-9-3-5-14(19-2,6-4-9)13-16-11-8-15-7-10(11)12(18)17-13/h9,15H,3-8H2,1-2H3,(H,16,17,18)
InChIKeyMSHVDWKJBPCWKA-UHFFFAOYSA-N
XLogP1.42
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one
CID 116782624
2-(1-methoxy-4-methylcyclohexyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941084
2-(1-ethoxy-4-methylcyclohexyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941105
2-(1-methoxycyclohexyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941161
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-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-(3-Methoxypentan-3-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941338
2-(1-Methoxycycloheptyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941339

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxy-4-methylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(1-methoxy-4-methylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (CID 136941300) is 2-(1-methoxy-4-methylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1-methoxy-4-methylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(1-methoxy-4-methylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is COC1(c2nc3c(c(=O)[nH]2)CNC3)CCC(C)CC1.
What is the InChIKey of 2-(1-methoxy-4-methylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is MSHVDWKJBPCWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-9-3-5-14(19-2,6-4-9)13-16-11-8-15-7-10(11)12(18)17-13/h9,15H,3-8H2,1-2H3,(H,16,17,18).
What are the key properties of 2-(1-methoxy-4-methylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
2-(1-methoxy-4-methylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 263.34 g/mol, XLogP of 1.42, 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-methylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136941300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).