6-[(3aR,6aS)-3a,5-diethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one

C23H29Cl2N3O — CID 155623754

IUPAC6-[(3aR,6aS)-3a,5-diethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
SMILESCCC1C[C@@H]2CN(c3nc(C)n(-c4cccc(Cl)c4Cl)c(=O)c3C)C[C@]2(CC)C1
InChIInChI=1S/C23H29Cl2N3O/c1-5-16-10-17-12-27(13-23(17,6-2)11-16)21-14(3)22(29)28(15(4)26-21)19-9-7-8-18(24)20(19)25/h7-9,16-17H,5-6,10-13H2,1-4H3/t16?,17-,23+/m1/s1
InChIKeyJNJYUIRTPVMJOM-QKBBCMBSSA-N
MW434.41 g/mol
LogP5.81
Rot. Bonds4

About 6-[(3aR,6aS)-3a,5-diethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one

6-[(3aR,6aS)-3a,5-diethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one (PubChem CID 155623754) has the molecular formula C23H29Cl2N3O and a molecular weight of 434.41 g/mol. Its IUPAC name is 6-[(3aR,6aS)-3a,5-diethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name6-[(3aR,6aS)-3a,5-diethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
PubChem CID155623754
Molecular FormulaC23H29Cl2N3O
Molecular Weight434.41 g/mol
Exact Mass433.17
IUPAC Name6-[(3aR,6aS)-3a,5-diethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
SMILESCCC1C[C@@H]2CN(c3nc(C)n(-c4cccc(Cl)c4Cl)c(=O)c3C)C[C@]2(CC)C1
InChIInChI=1S/C23H29Cl2N3O/c1-5-16-10-17-12-27(13-23(17,6-2)11-16)21-14(3)22(29)28(15(4)26-21)19-9-7-8-18(24)20(19)25/h7-9,16-17H,5-6,10-13H2,1-4H3/t16?,17-,23+/m1/s1
InChIKeyJNJYUIRTPVMJOM-QKBBCMBSSA-N
XLogP5.81
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.41
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[(3aR,6aS)-3a,5-diethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one with MolForge

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Related Compounds

6-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
CID 155204021
3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2,5-dimethylpyrimidin-4-one
CID 158112369
6-(2-amino-6-azaspiro[2.5]octan-6-yl)-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
CID 155165297
6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
CID 155165316
3-(2,3-dichlorophenyl)-2,5-dimethyl-6-[4-methyl-4-(2-methylpropyl)azepan-1-yl]pyrimidin-4-one
CID 155623757
6-[(3R,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
CID 162369004
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
CID 157300798
3-(2-chloro-3-methylphenyl)-6-(4,4-dimethylpiperidin-1-yl)-2,5-dimethylpyrimidin-4-one
CID 161287827
6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one;methanamine
CID 155709858
(R)-N-[(3R)-1'-[1-(2,3-dichlorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide
CID 155165249
3-(2,3-dichlorophenyl)-6-hydroxy-5-methoxy-2-methylpyrimidin-4-one
CID 155165242
3-(1-chloronaphthalen-2-yl)-2,5-dimethyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
CID 155709861

Frequently Asked Questions

What is the IUPAC name of 6-[(3aR,6aS)-3a,5-diethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one?
The IUPAC name of 6-[(3aR,6aS)-3a,5-diethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one (CID 155623754) is 6-[(3aR,6aS)-3a,5-diethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one.
What is the SMILES notation for 6-[(3aR,6aS)-3a,5-diethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one?
The canonical SMILES for 6-[(3aR,6aS)-3a,5-diethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one is CCC1C[C@@H]2CN(c3nc(C)n(-c4cccc(Cl)c4Cl)c(=O)c3C)C[C@]2(CC)C1.
What is the InChIKey of 6-[(3aR,6aS)-3a,5-diethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one?
The InChIKey is JNJYUIRTPVMJOM-QKBBCMBSSA-N. The full InChI is InChI=1S/C23H29Cl2N3O/c1-5-16-10-17-12-27(13-23(17,6-2)11-16)21-14(3)22(29)28(15(4)26-21)19-9-7-8-18(24)20(19)25/h7-9,16-17H,5-6,10-13H2,1-4H3/t16?,17-,23+/m1/s1.
What are the key properties of 6-[(3aR,6aS)-3a,5-diethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one?
6-[(3aR,6aS)-3a,5-diethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one has a molecular weight of 434.41 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aR,6aS)-3a,5-diethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one is sourced from PubChem (CID 155623754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).