5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one;dihydrochloride

C21H30Cl2N4O2 — CID 154898192

IUPAC5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one;dihydrochloride
SMILESCl.Cl.O=C(c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C21H28N4O2.2ClH/c26-18-16(19(27)25-2-1-15-9-22-11-17(15)25)10-23-20(24-18)21-6-12-3-13(7-21)5-14(4-12)8-21;;/h10,12-15,17,22H,1-9,11H2,(H,23,24,26);2*1H/t12?,13?,14?,15-,17+,21?;;/m0../s1
InChIKeySXEBEDUTLBOINU-RPVJGTMLSA-N
MW441.40 g/mol
LogP2.52
Rot. Bonds2

About 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one;dihydrochloride

5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one;dihydrochloride (PubChem CID 154898192) has the molecular formula C21H30Cl2N4O2 and a molecular weight of 441.40 g/mol. Its IUPAC name is 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one;dihydrochloride.

Molecular Properties

Compound Name5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one;dihydrochloride
PubChem CID154898192
Molecular FormulaC21H30Cl2N4O2
Molecular Weight441.40 g/mol
Exact Mass440.17
IUPAC Name5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one;dihydrochloride
SMILESCl.Cl.O=C(c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C21H28N4O2.2ClH/c26-18-16(19(27)25-2-1-15-9-22-11-17(15)25)10-23-20(24-18)21-6-12-3-13(7-21)5-14(4-12)8-21;;/h10,12-15,17,22H,1-9,11H2,(H,23,24,26);2*1H/t12?,13?,14?,15-,17+,21?;;/m0../s1
InChIKeySXEBEDUTLBOINU-RPVJGTMLSA-N
XLogP2.52
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one;dihydrochloride?
The IUPAC name of 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one;dihydrochloride (CID 154898192) is 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one;dihydrochloride.
What is the SMILES notation for 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one;dihydrochloride?
The canonical SMILES for 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one;dihydrochloride is Cl.Cl.O=C(c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O)N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one;dihydrochloride?
The InChIKey is SXEBEDUTLBOINU-RPVJGTMLSA-N. The full InChI is InChI=1S/C21H28N4O2.2ClH/c26-18-16(19(27)25-2-1-15-9-22-11-17(15)25)10-23-20(24-18)21-6-12-3-13(7-21)5-14(4-12)8-21;;/h10,12-15,17,22H,1-9,11H2,(H,23,24,26);2*1H/t12?,13?,14?,15-,17+,21?;;/m0../s1.
What are the key properties of 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one;dihydrochloride?
5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one;dihydrochloride has a molecular weight of 441.40 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-2-(1-adamantyl)-1H-pyrimidin-6-one;dihydrochloride is sourced from PubChem (CID 154898192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).