2-[3a-(hydroxymethyl)-2-[(2-methylpyrimidin-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-cyclohexylacetamide

C21H33N5O2 — CID 138378616

IUPAC2-[3a-(hydroxymethyl)-2-[(2-methylpyrimidin-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-cyclohexylacetamide
SMILESCc1nccc(CN2CC3CN(CC(=O)NC4CCCCC4)CC3(CO)C2)n1
InChIInChI=1S/C21H33N5O2/c1-16-22-8-7-19(23-16)11-25-9-17-10-26(14-21(17,13-25)15-27)12-20(28)24-18-5-3-2-4-6-18/h7-8,17-18,27H,2-6,9-15H2,1H3,(H,24,28)
InChIKeyJMIABIDFTREBAJ-UHFFFAOYSA-N
MW387.53 g/mol
LogP0.96
Rot. Bonds6

About 2-[3a-(hydroxymethyl)-2-[(2-methylpyrimidin-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-cyclohexylacetamide

2-[3a-(hydroxymethyl)-2-[(2-methylpyrimidin-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-cyclohexylacetamide (PubChem CID 138378616) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 2-[3a-(hydroxymethyl)-2-[(2-methylpyrimidin-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[3a-(hydroxymethyl)-2-[(2-methylpyrimidin-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-cyclohexylacetamide
PubChem CID138378616
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name2-[3a-(hydroxymethyl)-2-[(2-methylpyrimidin-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-cyclohexylacetamide
SMILESCc1nccc(CN2CC3CN(CC(=O)NC4CCCCC4)CC3(CO)C2)n1
InChIInChI=1S/C21H33N5O2/c1-16-22-8-7-19(23-16)11-25-9-17-10-26(14-21(17,13-25)15-27)12-20(28)24-18-5-3-2-4-6-18/h7-8,17-18,27H,2-6,9-15H2,1H3,(H,24,28)
InChIKeyJMIABIDFTREBAJ-UHFFFAOYSA-N
XLogP0.96
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3a-(hydroxymethyl)-2-[(2-methylpyrimidin-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-cyclohexylacetamide?
The IUPAC name of 2-[3a-(hydroxymethyl)-2-[(2-methylpyrimidin-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-cyclohexylacetamide (CID 138378616) is 2-[3a-(hydroxymethyl)-2-[(2-methylpyrimidin-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[3a-(hydroxymethyl)-2-[(2-methylpyrimidin-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[3a-(hydroxymethyl)-2-[(2-methylpyrimidin-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-cyclohexylacetamide is Cc1nccc(CN2CC3CN(CC(=O)NC4CCCCC4)CC3(CO)C2)n1.
What is the InChIKey of 2-[3a-(hydroxymethyl)-2-[(2-methylpyrimidin-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-cyclohexylacetamide?
The InChIKey is JMIABIDFTREBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-16-22-8-7-19(23-16)11-25-9-17-10-26(14-21(17,13-25)15-27)12-20(28)24-18-5-3-2-4-6-18/h7-8,17-18,27H,2-6,9-15H2,1H3,(H,24,28).
What are the key properties of 2-[3a-(hydroxymethyl)-2-[(2-methylpyrimidin-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-cyclohexylacetamide?
2-[3a-(hydroxymethyl)-2-[(2-methylpyrimidin-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-cyclohexylacetamide has a molecular weight of 387.53 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3a-(hydroxymethyl)-2-[(2-methylpyrimidin-4-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-cyclohexylacetamide is sourced from PubChem (CID 138378616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).