(3R,3aS,6aS)-5-(5-chloro-2-methylpyrimidin-4-yl)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride

C18H23Cl3N4 — CID 171330126

IUPAC(3R,3aS,6aS)-5-(5-chloro-2-methylpyrimidin-4-yl)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
SMILESCc1ncc(Cl)c(N2C[C@@H]3CN(C)[C@@H](c4ccccc4)[C@@H]3C2)n1.Cl.Cl
InChIInChI=1S/C18H21ClN4.2ClH/c1-12-20-8-16(19)18(21-12)23-10-14-9-22(2)17(15(14)11-23)13-6-4-3-5-7-13;;/h3-8,14-15,17H,9-11H2,1-2H3;2*1H/t14-,15+,17-;;/m0../s1
InChIKeyUMSPLUBGRRUVEH-WMIKHVLESA-N
MW401.77 g/mol
LogP4.02
Rot. Bonds2

About (3R,3aS,6aS)-5-(5-chloro-2-methylpyrimidin-4-yl)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride

(3R,3aS,6aS)-5-(5-chloro-2-methylpyrimidin-4-yl)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride (PubChem CID 171330126) has the molecular formula C18H23Cl3N4 and a molecular weight of 401.77 g/mol. Its IUPAC name is (3R,3aS,6aS)-5-(5-chloro-2-methylpyrimidin-4-yl)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride.

Molecular Properties

Compound Name(3R,3aS,6aS)-5-(5-chloro-2-methylpyrimidin-4-yl)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
PubChem CID171330126
Molecular FormulaC18H23Cl3N4
Molecular Weight401.77 g/mol
Exact Mass400.10
IUPAC Name(3R,3aS,6aS)-5-(5-chloro-2-methylpyrimidin-4-yl)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
SMILESCc1ncc(Cl)c(N2C[C@@H]3CN(C)[C@@H](c4ccccc4)[C@@H]3C2)n1.Cl.Cl
InChIInChI=1S/C18H21ClN4.2ClH/c1-12-20-8-16(19)18(21-12)23-10-14-9-22(2)17(15(14)11-23)13-6-4-3-5-7-13;;/h3-8,14-15,17H,9-11H2,1-2H3;2*1H/t14-,15+,17-;;/m0../s1
InChIKeyUMSPLUBGRRUVEH-WMIKHVLESA-N
XLogP4.02
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.77
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,3aS,6aS)-5-(5-chloro-2-methylpyrimidin-4-yl)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-5-(5-chloro-2-methylpyrimidin-4-yl)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
The IUPAC name of (3R,3aS,6aS)-5-(5-chloro-2-methylpyrimidin-4-yl)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride (CID 171330126) is (3R,3aS,6aS)-5-(5-chloro-2-methylpyrimidin-4-yl)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride.
What is the SMILES notation for (3R,3aS,6aS)-5-(5-chloro-2-methylpyrimidin-4-yl)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
The canonical SMILES for (3R,3aS,6aS)-5-(5-chloro-2-methylpyrimidin-4-yl)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride is Cc1ncc(Cl)c(N2C[C@@H]3CN(C)[C@@H](c4ccccc4)[C@@H]3C2)n1.Cl.Cl.
What is the InChIKey of (3R,3aS,6aS)-5-(5-chloro-2-methylpyrimidin-4-yl)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
The InChIKey is UMSPLUBGRRUVEH-WMIKHVLESA-N. The full InChI is InChI=1S/C18H21ClN4.2ClH/c1-12-20-8-16(19)18(21-12)23-10-14-9-22(2)17(15(14)11-23)13-6-4-3-5-7-13;;/h3-8,14-15,17H,9-11H2,1-2H3;2*1H/t14-,15+,17-;;/m0../s1.
What are the key properties of (3R,3aS,6aS)-5-(5-chloro-2-methylpyrimidin-4-yl)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
(3R,3aS,6aS)-5-(5-chloro-2-methylpyrimidin-4-yl)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride has a molecular weight of 401.77 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-5-(5-chloro-2-methylpyrimidin-4-yl)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride is sourced from PubChem (CID 171330126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).