(3aR,6aR)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

C16H23N7O2 — CID 50957183

IUPAC(3aR,6aR)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESO=C1NCCN1CCNC(=O)[C@@]12CNC[C@@H]1CN(c1ncccn1)C2
InChIInChI=1S/C16H23N7O2/c24-13(18-4-6-22-7-5-21-15(22)25)16-10-17-8-12(16)9-23(11-16)14-19-2-1-3-20-14/h1-3,12,17H,4-11H2,(H,18,24)(H,21,25)/t12-,16-/m1/s1
InChIKeyHTCKHBFIOZEZHN-MLGOLLRUSA-N
MW345.41 g/mol
LogP-1.36
Rot. Bonds5

About (3aR,6aR)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

(3aR,6aR)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (PubChem CID 50957183) has the molecular formula C16H23N7O2 and a molecular weight of 345.41 g/mol. Its IUPAC name is (3aR,6aR)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
PubChem CID50957183
Molecular FormulaC16H23N7O2
Molecular Weight345.41 g/mol
Exact Mass345.19
IUPAC Name(3aR,6aR)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESO=C1NCCN1CCNC(=O)[C@@]12CNC[C@@H]1CN(c1ncccn1)C2
InChIInChI=1S/C16H23N7O2/c24-13(18-4-6-22-7-5-21-15(22)25)16-10-17-8-12(16)9-23(11-16)14-19-2-1-3-20-14/h1-3,12,17H,4-11H2,(H,18,24)(H,21,25)/t12-,16-/m1/s1
InChIKeyHTCKHBFIOZEZHN-MLGOLLRUSA-N
XLogP-1.36
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aR,6aR)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aR,6aR)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (CID 50957183) is (3aR,6aR)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aR,6aR)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aR,6aR)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is O=C1NCCN1CCNC(=O)[C@@]12CNC[C@@H]1CN(c1ncccn1)C2.
What is the InChIKey of (3aR,6aR)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is HTCKHBFIOZEZHN-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H23N7O2/c24-13(18-4-6-22-7-5-21-15(22)25)16-10-17-8-12(16)9-23(11-16)14-19-2-1-3-20-14/h1-3,12,17H,4-11H2,(H,18,24)(H,21,25)/t12-,16-/m1/s1.
What are the key properties of (3aR,6aR)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
(3aR,6aR)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 345.41 g/mol, XLogP of -1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 50957183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).