(3aS,6aS)-5-(5-ethylpyrimidin-2-yl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C17H20N6O2 — CID 50982865

IUPAC(3aS,6aS)-5-(5-ethylpyrimidin-2-yl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCc1cnc(N2C[C@@H]3CN(c4ncccn4)C[C@]3(C(=O)O)C2)nc1
InChIInChI=1S/C17H20N6O2/c1-2-12-6-20-16(21-7-12)23-9-13-8-22(15-18-4-3-5-19-15)10-17(13,11-23)14(24)25/h3-7,13H,2,8-11H2,1H3,(H,24,25)/t13-,17-/m0/s1
InChIKeyCDQMFRWMJNQHBI-GUYCJALGSA-N
MW340.39 g/mol
LogP0.86
Rot. Bonds4

About (3aS,6aS)-5-(5-ethylpyrimidin-2-yl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-(5-ethylpyrimidin-2-yl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 50982865) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is (3aS,6aS)-5-(5-ethylpyrimidin-2-yl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(5-ethylpyrimidin-2-yl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID50982865
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name(3aS,6aS)-5-(5-ethylpyrimidin-2-yl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCc1cnc(N2C[C@@H]3CN(c4ncccn4)C[C@]3(C(=O)O)C2)nc1
InChIInChI=1S/C17H20N6O2/c1-2-12-6-20-16(21-7-12)23-9-13-8-22(15-18-4-3-5-19-15)10-17(13,11-23)14(24)25/h3-7,13H,2,8-11H2,1H3,(H,24,25)/t13-,17-/m0/s1
InChIKeyCDQMFRWMJNQHBI-GUYCJALGSA-N
XLogP0.86
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS,6aS)-5-(5-ethylpyrimidin-2-yl)-2-pyrimidin-2-yl-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 (3aS,6aS)-5-(5-ethylpyrimidin-2-yl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(5-ethylpyrimidin-2-yl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 50982865) is (3aS,6aS)-5-(5-ethylpyrimidin-2-yl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-(5-ethylpyrimidin-2-yl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(5-ethylpyrimidin-2-yl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCc1cnc(N2C[C@@H]3CN(c4ncccn4)C[C@]3(C(=O)O)C2)nc1.
What is the InChIKey of (3aS,6aS)-5-(5-ethylpyrimidin-2-yl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is CDQMFRWMJNQHBI-GUYCJALGSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-2-12-6-20-16(21-7-12)23-9-13-8-22(15-18-4-3-5-19-15)10-17(13,11-23)14(24)25/h3-7,13H,2,8-11H2,1H3,(H,24,25)/t13-,17-/m0/s1.
What are the key properties of (3aS,6aS)-5-(5-ethylpyrimidin-2-yl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(5-ethylpyrimidin-2-yl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 340.39 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(5-ethylpyrimidin-2-yl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 50982865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).