[(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone

C22H23N5OS — CID 166621623

IUPAC[(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1C[C@@H]2CN(c3ncccn3)C[C@]2(CCc2ccccc2)C1
InChIInChI=1S/C22H23N5OS/c28-20(19-13-29-16-25-19)26-11-18-12-27(21-23-9-4-10-24-21)15-22(18,14-26)8-7-17-5-2-1-3-6-17/h1-6,9-10,13,16,18H,7-8,11-12,14-15H2/t18-,22+/m1/s1
InChIKeyPVDFNECBQAAPNL-GCJKJVERSA-N
MW405.53 g/mol
LogP3.14
Rot. Bonds5

About [(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone

[(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 166621623) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is [(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID166621623
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name[(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1C[C@@H]2CN(c3ncccn3)C[C@]2(CCc2ccccc2)C1
InChIInChI=1S/C22H23N5OS/c28-20(19-13-29-16-25-19)26-11-18-12-27(21-23-9-4-10-24-21)15-22(18,14-26)8-7-17-5-2-1-3-6-17/h1-6,9-10,13,16,18H,7-8,11-12,14-15H2/t18-,22+/m1/s1
InChIKeyPVDFNECBQAAPNL-GCJKJVERSA-N
XLogP3.14
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone 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,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone (CID 166621623) is [(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1C[C@@H]2CN(c3ncccn3)C[C@]2(CCc2ccccc2)C1.
What is the InChIKey of [(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is PVDFNECBQAAPNL-GCJKJVERSA-N. The full InChI is InChI=1S/C22H23N5OS/c28-20(19-13-29-16-25-19)26-11-18-12-27(21-23-9-4-10-24-21)15-22(18,14-26)8-7-17-5-2-1-3-6-17/h1-6,9-10,13,16,18H,7-8,11-12,14-15H2/t18-,22+/m1/s1.
What are the key properties of [(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone?
[(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 405.53 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-3a-(2-phenylethyl)-2-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 166621623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).