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

C16H24N4O2 — CID 50956273

IUPAC(3aR,6aR)-2-(3-methylbutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(C)CCN1C[C@@H]2CN(c3ncccn3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C16H24N4O2/c1-12(2)4-7-19-8-13-9-20(15-17-5-3-6-18-15)11-16(13,10-19)14(21)22/h3,5-6,12-13H,4,7-11H2,1-2H3,(H,21,22)/t13-,16-/m1/s1
InChIKeyNKNUVPVZDPSDAR-CZUORRHYSA-N
MW304.39 g/mol
LogP1.35
Rot. Bonds5

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

(3aR,6aR)-2-(3-methylbutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 50956273) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is (3aR,6aR)-2-(3-methylbutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-(3-methylbutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID50956273
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name(3aR,6aR)-2-(3-methylbutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(C)CCN1C[C@@H]2CN(c3ncccn3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C16H24N4O2/c1-12(2)4-7-19-8-13-9-20(15-17-5-3-6-18-15)11-16(13,10-19)14(21)22/h3,5-6,12-13H,4,7-11H2,1-2H3,(H,21,22)/t13-,16-/m1/s1
InChIKeyNKNUVPVZDPSDAR-CZUORRHYSA-N
XLogP1.35
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6aR)-2-(3-methylbutyl)-5-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 (3aR,6aR)-2-(3-methylbutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-2-(3-methylbutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 50956273) is (3aR,6aR)-2-(3-methylbutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-2-(3-methylbutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-2-(3-methylbutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CC(C)CCN1C[C@@H]2CN(c3ncccn3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-2-(3-methylbutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is NKNUVPVZDPSDAR-CZUORRHYSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-12(2)4-7-19-8-13-9-20(15-17-5-3-6-18-15)11-16(13,10-19)14(21)22/h3,5-6,12-13H,4,7-11H2,1-2H3,(H,21,22)/t13-,16-/m1/s1.
What are the key properties of (3aR,6aR)-2-(3-methylbutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-2-(3-methylbutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 304.39 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-(3-methylbutyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 50956273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).