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

C20H28Cl2N4 — CID 171329593

IUPAC(3R,3aS,6aS)-2-methyl-3-phenyl-5-(4-propan-2-ylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
SMILESCC(C)c1ccnc(N2C[C@@H]3CN(C)[C@@H](c4ccccc4)[C@@H]3C2)n1.Cl.Cl
InChIInChI=1S/C20H26N4.2ClH/c1-14(2)18-9-10-21-20(22-18)24-12-16-11-23(3)19(17(16)13-24)15-7-5-4-6-8-15;;/h4-10,14,16-17,19H,11-13H2,1-3H3;2*1H/t16-,17+,19-;;/m0../s1
InChIKeyIPOOYGHMNURCCN-VLLIFGQUSA-N
MW395.38 g/mol
LogP4.18
Rot. Bonds3

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

(3R,3aS,6aS)-2-methyl-3-phenyl-5-(4-propan-2-ylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride (PubChem CID 171329593) has the molecular formula C20H28Cl2N4 and a molecular weight of 395.38 g/mol. Its IUPAC name is (3R,3aS,6aS)-2-methyl-3-phenyl-5-(4-propan-2-ylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride.

Molecular Properties

Compound Name(3R,3aS,6aS)-2-methyl-3-phenyl-5-(4-propan-2-ylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
PubChem CID171329593
Molecular FormulaC20H28Cl2N4
Molecular Weight395.38 g/mol
Exact Mass394.17
IUPAC Name(3R,3aS,6aS)-2-methyl-3-phenyl-5-(4-propan-2-ylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
SMILESCC(C)c1ccnc(N2C[C@@H]3CN(C)[C@@H](c4ccccc4)[C@@H]3C2)n1.Cl.Cl
InChIInChI=1S/C20H26N4.2ClH/c1-14(2)18-9-10-21-20(22-18)24-12-16-11-23(3)19(17(16)13-24)15-7-5-4-6-8-15;;/h4-10,14,16-17,19H,11-13H2,1-3H3;2*1H/t16-,17+,19-;;/m0../s1
InChIKeyIPOOYGHMNURCCN-VLLIFGQUSA-N
XLogP4.18
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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

Launch Full Analysis

Related Compounds

(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
2-methyl-3-phenyl-5-(5-pyrrol-1-ylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155959078
2-(3-methylpiperazin-1-yl)-4-propan-2-ylpyrimidine
CID 123528373
ethane;2-(3-methylpyrrolidin-1-yl)-4-propan-2-ylpyrimidine
CID 170581392
(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-5-(5-propylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171329934
4-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-methylpyrrolo[2,3-b]pyridine;dihydrochloride
CID 171330111
1-(4-propan-2-ylpyrimidin-2-yl)piperidin-3-amine
CID 83838028
2-[4-(4-propan-2-ylpyrimidin-2-yl)piperazin-1-yl]quinazolin-4-amine
CID 136531944
(3aS,4R,6aS)-5-methyl-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 124709504
2-(4-cyclobutylpiperazin-1-yl)-4-propan-2-ylpyrimidine
CID 170175295
2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-1,3,4-thiadiazole;dihydrochloride
CID 171331019
[(3R,3aS,6aS)-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-hydroxyphenyl)methanone;hydrochloride
CID 171711954

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-2-methyl-3-phenyl-5-(4-propan-2-ylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
The IUPAC name of (3R,3aS,6aS)-2-methyl-3-phenyl-5-(4-propan-2-ylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride (CID 171329593) is (3R,3aS,6aS)-2-methyl-3-phenyl-5-(4-propan-2-ylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride.
What is the SMILES notation for (3R,3aS,6aS)-2-methyl-3-phenyl-5-(4-propan-2-ylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
The canonical SMILES for (3R,3aS,6aS)-2-methyl-3-phenyl-5-(4-propan-2-ylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride is CC(C)c1ccnc(N2C[C@@H]3CN(C)[C@@H](c4ccccc4)[C@@H]3C2)n1.Cl.Cl.
What is the InChIKey of (3R,3aS,6aS)-2-methyl-3-phenyl-5-(4-propan-2-ylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
The InChIKey is IPOOYGHMNURCCN-VLLIFGQUSA-N. The full InChI is InChI=1S/C20H26N4.2ClH/c1-14(2)18-9-10-21-20(22-18)24-12-16-11-23(3)19(17(16)13-24)15-7-5-4-6-8-15;;/h4-10,14,16-17,19H,11-13H2,1-3H3;2*1H/t16-,17+,19-;;/m0../s1.
What are the key properties of (3R,3aS,6aS)-2-methyl-3-phenyl-5-(4-propan-2-ylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
(3R,3aS,6aS)-2-methyl-3-phenyl-5-(4-propan-2-ylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride has a molecular weight of 395.38 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-2-methyl-3-phenyl-5-(4-propan-2-ylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride is sourced from PubChem (CID 171329593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).