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

C21H26Cl2N4O2 — CID 155204015

IUPAC6-[(3aR,6aS)-3a-(aminomethyl)-5-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
SMILESCc1c(N2C[C@H]3CC(CO)C[C@@]3(CN)C2)nc(C)n(-c2cccc(Cl)c2Cl)c1=O
InChIInChI=1S/C21H26Cl2N4O2/c1-12-19(26-8-15-6-14(9-28)7-21(15,10-24)11-26)25-13(2)27(20(12)29)17-5-3-4-16(22)18(17)23/h3-5,14-15,28H,6-11,24H2,1-2H3/t14?,15-,21-/m1/s1
InChIKeyVKYSHDUUABYIFO-MYJGDOQTSA-N
MW437.37 g/mol
LogP2.94
Rot. Bonds4

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

6-[(3aR,6aS)-3a-(aminomethyl)-5-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one (PubChem CID 155204015) has the molecular formula C21H26Cl2N4O2 and a molecular weight of 437.37 g/mol. Its IUPAC name is 6-[(3aR,6aS)-3a-(aminomethyl)-5-(hydroxymethyl)-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-(aminomethyl)-5-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
PubChem CID155204015
Molecular FormulaC21H26Cl2N4O2
Molecular Weight437.37 g/mol
Exact Mass436.14
IUPAC Name6-[(3aR,6aS)-3a-(aminomethyl)-5-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
SMILESCc1c(N2C[C@H]3CC(CO)C[C@@]3(CN)C2)nc(C)n(-c2cccc(Cl)c2Cl)c1=O
InChIInChI=1S/C21H26Cl2N4O2/c1-12-19(26-8-15-6-14(9-28)7-21(15,10-24)11-26)25-13(2)27(20(12)29)17-5-3-4-16(22)18(17)23/h3-5,14-15,28H,6-11,24H2,1-2H3/t14?,15-,21-/m1/s1
InChIKeyVKYSHDUUABYIFO-MYJGDOQTSA-N
XLogP2.94
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[(3aR,6aS)-3a-(aminomethyl)-5-(hydroxymethyl)-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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Frequently Asked Questions

What is the IUPAC name of 6-[(3aR,6aS)-3a-(aminomethyl)-5-(hydroxymethyl)-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-(aminomethyl)-5-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one (CID 155204015) is 6-[(3aR,6aS)-3a-(aminomethyl)-5-(hydroxymethyl)-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-(aminomethyl)-5-(hydroxymethyl)-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-(aminomethyl)-5-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one is Cc1c(N2C[C@H]3CC(CO)C[C@@]3(CN)C2)nc(C)n(-c2cccc(Cl)c2Cl)c1=O.
What is the InChIKey of 6-[(3aR,6aS)-3a-(aminomethyl)-5-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one?
The InChIKey is VKYSHDUUABYIFO-MYJGDOQTSA-N. The full InChI is InChI=1S/C21H26Cl2N4O2/c1-12-19(26-8-15-6-14(9-28)7-21(15,10-24)11-26)25-13(2)27(20(12)29)17-5-3-4-16(22)18(17)23/h3-5,14-15,28H,6-11,24H2,1-2H3/t14?,15-,21-/m1/s1.
What are the key properties of 6-[(3aR,6aS)-3a-(aminomethyl)-5-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one?
6-[(3aR,6aS)-3a-(aminomethyl)-5-(hydroxymethyl)-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 437.37 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aR,6aS)-3a-(aminomethyl)-5-(hydroxymethyl)-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 155204015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).