6-[(3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one

C20H21Cl2F3N4O — CID 155165187

IUPAC6-[(3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one
SMILESCc1nc(N2C[C@@H]3CCC[C@]3(CN)C2)c(C(F)(F)F)c(=O)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C20H21Cl2F3N4O/c1-11-27-17(28-8-12-4-3-7-19(12,9-26)10-28)15(20(23,24)25)18(30)29(11)14-6-2-5-13(21)16(14)22/h2,5-6,12H,3-4,7-10,26H2,1H3/t12-,19-/m0/s1
InChIKeyYVVUOLALXRPCFN-BUXKBTBVSA-N
MW461.32 g/mol
LogP4.43
Rot. Bonds3

About 6-[(3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one

6-[(3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one (PubChem CID 155165187) has the molecular formula C20H21Cl2F3N4O and a molecular weight of 461.32 g/mol. Its IUPAC name is 6-[(3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one
PubChem CID155165187
Molecular FormulaC20H21Cl2F3N4O
Molecular Weight461.32 g/mol
Exact Mass460.10
IUPAC Name6-[(3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one
SMILESCc1nc(N2C[C@@H]3CCC[C@]3(CN)C2)c(C(F)(F)F)c(=O)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C20H21Cl2F3N4O/c1-11-27-17(28-8-12-4-3-7-19(12,9-26)10-28)15(20(23,24)25)18(30)29(11)14-6-2-5-13(21)16(14)22/h2,5-6,12H,3-4,7-10,26H2,1H3/t12-,19-/m0/s1
InChIKeyYVVUOLALXRPCFN-BUXKBTBVSA-N
XLogP4.43
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one 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 6-[(3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 6-[(3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one (CID 155165187) is 6-[(3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 6-[(3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 6-[(3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one is Cc1nc(N2C[C@@H]3CCC[C@]3(CN)C2)c(C(F)(F)F)c(=O)n1-c1cccc(Cl)c1Cl.
What is the InChIKey of 6-[(3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is YVVUOLALXRPCFN-BUXKBTBVSA-N. The full InChI is InChI=1S/C20H21Cl2F3N4O/c1-11-27-17(28-8-12-4-3-7-19(12,9-26)10-28)15(20(23,24)25)18(30)29(11)14-6-2-5-13(21)16(14)22/h2,5-6,12H,3-4,7-10,26H2,1H3/t12-,19-/m0/s1.
What are the key properties of 6-[(3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one?
6-[(3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 461.32 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 155165187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).