(3aR,6aR)-5-(4-ethyl-5-methylpyrimidin-2-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C17H26N4O3 — CID 72889337

IUPAC(3aR,6aR)-5-(4-ethyl-5-methylpyrimidin-2-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCc1nc(N2C[C@H]3CN(CCOC)C[C@@]3(C(=O)O)C2)ncc1C
InChIInChI=1S/C17H26N4O3/c1-4-14-12(2)7-18-16(19-14)21-9-13-8-20(5-6-24-3)10-17(13,11-21)15(22)23/h7,13H,4-6,8-11H2,1-3H3,(H,22,23)/t13-,17-/m1/s1
InChIKeySTTYJZIUVVBCGN-CXAGYDPISA-N
MW334.42 g/mol
LogP0.82
Rot. Bonds6

About (3aR,6aR)-5-(4-ethyl-5-methylpyrimidin-2-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-(4-ethyl-5-methylpyrimidin-2-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72889337) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is (3aR,6aR)-5-(4-ethyl-5-methylpyrimidin-2-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-(4-ethyl-5-methylpyrimidin-2-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72889337
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name(3aR,6aR)-5-(4-ethyl-5-methylpyrimidin-2-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCc1nc(N2C[C@H]3CN(CCOC)C[C@@]3(C(=O)O)C2)ncc1C
InChIInChI=1S/C17H26N4O3/c1-4-14-12(2)7-18-16(19-14)21-9-13-8-20(5-6-24-3)10-17(13,11-21)15(22)23/h7,13H,4-6,8-11H2,1-3H3,(H,22,23)/t13-,17-/m1/s1
InChIKeySTTYJZIUVVBCGN-CXAGYDPISA-N
XLogP0.82
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6aR)-5-(4-ethyl-5-methylpyrimidin-2-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(4-ethyl-5-methylpyrimidin-2-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-(4-ethyl-5-methylpyrimidin-2-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72889337) is (3aR,6aR)-5-(4-ethyl-5-methylpyrimidin-2-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-(4-ethyl-5-methylpyrimidin-2-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-(4-ethyl-5-methylpyrimidin-2-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCc1nc(N2C[C@H]3CN(CCOC)C[C@@]3(C(=O)O)C2)ncc1C.
What is the InChIKey of (3aR,6aR)-5-(4-ethyl-5-methylpyrimidin-2-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is STTYJZIUVVBCGN-CXAGYDPISA-N. The full InChI is InChI=1S/C17H26N4O3/c1-4-14-12(2)7-18-16(19-14)21-9-13-8-20(5-6-24-3)10-17(13,11-21)15(22)23/h7,13H,4-6,8-11H2,1-3H3,(H,22,23)/t13-,17-/m1/s1.
What are the key properties of (3aR,6aR)-5-(4-ethyl-5-methylpyrimidin-2-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-(4-ethyl-5-methylpyrimidin-2-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 334.42 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(4-ethyl-5-methylpyrimidin-2-yl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72889337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).