(3aR,6aR)-5-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

C18H28N4 — CID 133130568

IUPAC(3aR,6aR)-5-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCN1CC[C@@H]2CN(Cc3cnc(C4CCCCC4)nc3)C[C@@H]21
InChIInChI=1S/C18H28N4/c1-21-8-7-16-12-22(13-17(16)21)11-14-9-19-18(20-10-14)15-5-3-2-4-6-15/h9-10,15-17H,2-8,11-13H2,1H3/t16-,17+/m1/s1
InChIKeyFDKSGVZAOQPKCZ-SJORKVTESA-N
MW300.45 g/mol
LogP2.66
Rot. Bonds3

About (3aR,6aR)-5-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

(3aR,6aR)-5-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 133130568) has the molecular formula C18H28N4 and a molecular weight of 300.45 g/mol. Its IUPAC name is (3aR,6aR)-5-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-5-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID133130568
Molecular FormulaC18H28N4
Molecular Weight300.45 g/mol
Exact Mass300.23
IUPAC Name(3aR,6aR)-5-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCN1CC[C@@H]2CN(Cc3cnc(C4CCCCC4)nc3)C[C@@H]21
InChIInChI=1S/C18H28N4/c1-21-8-7-16-12-22(13-17(16)21)11-14-9-19-18(20-10-14)15-5-3-2-4-6-15/h9-10,15-17H,2-8,11-13H2,1H3/t16-,17+/m1/s1
InChIKeyFDKSGVZAOQPKCZ-SJORKVTESA-N
XLogP2.66
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,6aR)-5-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aR,6aR)-5-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 133130568) is (3aR,6aR)-5-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-5-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aR,6aR)-5-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is CN1CC[C@@H]2CN(Cc3cnc(C4CCCCC4)nc3)C[C@@H]21.
What is the InChIKey of (3aR,6aR)-5-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is FDKSGVZAOQPKCZ-SJORKVTESA-N. The full InChI is InChI=1S/C18H28N4/c1-21-8-7-16-12-22(13-17(16)21)11-14-9-19-18(20-10-14)15-5-3-2-4-6-15/h9-10,15-17H,2-8,11-13H2,1H3/t16-,17+/m1/s1.
What are the key properties of (3aR,6aR)-5-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
(3aR,6aR)-5-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 300.45 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 133130568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).