[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone

C13H19N5O — CID 72923046

IUPAC[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone
SMILESCCNc1ncc(C(=O)N2CC[C@H]3CNC[C@H]32)cn1
InChIInChI=1S/C13H19N5O/c1-2-15-13-16-6-10(7-17-13)12(19)18-4-3-9-5-14-8-11(9)18/h6-7,9,11,14H,2-5,8H2,1H3,(H,15,16,17)/t9-,11+/m0/s1
InChIKeyYLCWSCNWZZHFOP-GXSJLCMTSA-N
MW261.33 g/mol
LogP0.34
Rot. Bonds3

About [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone

[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone (PubChem CID 72923046) has the molecular formula C13H19N5O and a molecular weight of 261.33 g/mol. Its IUPAC name is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone
PubChem CID72923046
Molecular FormulaC13H19N5O
Molecular Weight261.33 g/mol
Exact Mass261.16
IUPAC Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone
SMILESCCNc1ncc(C(=O)N2CC[C@H]3CNC[C@H]32)cn1
InChIInChI=1S/C13H19N5O/c1-2-15-13-16-6-10(7-17-13)12(19)18-4-3-9-5-14-8-11(9)18/h6-7,9,11,14H,2-5,8H2,1H3,(H,15,16,17)/t9-,11+/m0/s1
InChIKeyYLCWSCNWZZHFOP-GXSJLCMTSA-N
XLogP0.34
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone?
The IUPAC name of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone (CID 72923046) is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone is CCNc1ncc(C(=O)N2CC[C@H]3CNC[C@H]32)cn1.
What is the InChIKey of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone?
The InChIKey is YLCWSCNWZZHFOP-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H19N5O/c1-2-15-13-16-6-10(7-17-13)12(19)18-4-3-9-5-14-8-11(9)18/h6-7,9,11,14H,2-5,8H2,1H3,(H,15,16,17)/t9-,11+/m0/s1.
What are the key properties of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone?
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone has a molecular weight of 261.33 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 72923046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).