methyl 2-(4,4-dimethylcyclohexyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate

C16H23N3O2 — CID 114741522

IUPACmethyl 2-(4,4-dimethylcyclohexyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CCC(C)(C)CC2)nc2c1CNC2
InChIInChI=1S/C16H23N3O2/c1-16(2)6-4-10(5-7-16)14-18-12-9-17-8-11(12)13(19-14)15(20)21-3/h10,17H,4-9H2,1-3H3
InChIKeyDKSQHDZHLQXONN-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.55
Rot. Bonds2

About methyl 2-(4,4-dimethylcyclohexyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate

methyl 2-(4,4-dimethylcyclohexyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate (PubChem CID 114741522) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl 2-(4,4-dimethylcyclohexyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4,4-dimethylcyclohexyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate
PubChem CID114741522
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Namemethyl 2-(4,4-dimethylcyclohexyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CCC(C)(C)CC2)nc2c1CNC2
InChIInChI=1S/C16H23N3O2/c1-16(2)6-4-10(5-7-16)14-18-12-9-17-8-11(12)13(19-14)15(20)21-3/h10,17H,4-9H2,1-3H3
InChIKeyDKSQHDZHLQXONN-UHFFFAOYSA-N
XLogP2.55
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-(4,4-dimethylcyclohexyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,4-dimethylcyclohexyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-(4,4-dimethylcyclohexyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate (CID 114741522) is methyl 2-(4,4-dimethylcyclohexyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-(4,4-dimethylcyclohexyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-(4,4-dimethylcyclohexyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate is COC(=O)c1nc(C2CCC(C)(C)CC2)nc2c1CNC2.
What is the InChIKey of methyl 2-(4,4-dimethylcyclohexyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate?
The InChIKey is DKSQHDZHLQXONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-16(2)6-4-10(5-7-16)14-18-12-9-17-8-11(12)13(19-14)15(20)21-3/h10,17H,4-9H2,1-3H3.
What are the key properties of methyl 2-(4,4-dimethylcyclohexyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate?
methyl 2-(4,4-dimethylcyclohexyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,4-dimethylcyclohexyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 114741522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).