[(3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone

C16H20Cl2N4O — CID 155454976

IUPAC[(3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone
SMILESC[C@@]12CN(C(=O)C3CC3)C[C@]1(C)CN(c1nc(Cl)ncc1Cl)C2
InChIInChI=1S/C16H20Cl2N4O/c1-15-6-21(12-11(17)5-19-14(18)20-12)7-16(15,2)9-22(8-15)13(23)10-3-4-10/h5,10H,3-4,6-9H2,1-2H3/t15-,16+
InChIKeyXEKPMUSGROGTIY-IYBDPMFKSA-N
MW355.27 g/mol
LogP2.87
Rot. Bonds2

About [(3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone

[(3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone (PubChem CID 155454976) has the molecular formula C16H20Cl2N4O and a molecular weight of 355.27 g/mol. Its IUPAC name is [(3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone
PubChem CID155454976
Molecular FormulaC16H20Cl2N4O
Molecular Weight355.27 g/mol
Exact Mass354.10
IUPAC Name[(3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone
SMILESC[C@@]12CN(C(=O)C3CC3)C[C@]1(C)CN(c1nc(Cl)ncc1Cl)C2
InChIInChI=1S/C16H20Cl2N4O/c1-15-6-21(12-11(17)5-19-14(18)20-12)7-16(15,2)9-22(8-15)13(23)10-3-4-10/h5,10H,3-4,6-9H2,1-2H3/t15-,16+
InChIKeyXEKPMUSGROGTIY-IYBDPMFKSA-N
XLogP2.87
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone?
The IUPAC name of [(3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone (CID 155454976) is [(3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone?
The canonical SMILES for [(3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone is C[C@@]12CN(C(=O)C3CC3)C[C@]1(C)CN(c1nc(Cl)ncc1Cl)C2.
What is the InChIKey of [(3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone?
The InChIKey is XEKPMUSGROGTIY-IYBDPMFKSA-N. The full InChI is InChI=1S/C16H20Cl2N4O/c1-15-6-21(12-11(17)5-19-14(18)20-12)7-16(15,2)9-22(8-15)13(23)10-3-4-10/h5,10H,3-4,6-9H2,1-2H3/t15-,16+.
What are the key properties of [(3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone?
[(3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone has a molecular weight of 355.27 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2-(2,5-dichloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone is sourced from PubChem (CID 155454976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).