2-(5-fluoropyrimidin-2-yl)-7-[(3-isocyanophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C19H20FN5O — CID 20682336

IUPAC2-(5-fluoropyrimidin-2-yl)-7-[(3-isocyanophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILES[C-]#[N+]c1cccc(COC2CC3CN(c4ncc(F)cn4)CCN3C2)c1
InChIInChI=1S/C19H20FN5O/c1-21-16-4-2-3-14(7-16)13-26-18-8-17-11-25(6-5-24(17)12-18)19-22-9-15(20)10-23-19/h2-4,7,9-10,17-18H,5-6,8,11-13H2
InChIKeyRIQWWIXZQXCSAD-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.65
Rot. Bonds4

About 2-(5-fluoropyrimidin-2-yl)-7-[(3-isocyanophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

2-(5-fluoropyrimidin-2-yl)-7-[(3-isocyanophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 20682336) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is 2-(5-fluoropyrimidin-2-yl)-7-[(3-isocyanophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-(5-fluoropyrimidin-2-yl)-7-[(3-isocyanophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID20682336
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Name2-(5-fluoropyrimidin-2-yl)-7-[(3-isocyanophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILES[C-]#[N+]c1cccc(COC2CC3CN(c4ncc(F)cn4)CCN3C2)c1
InChIInChI=1S/C19H20FN5O/c1-21-16-4-2-3-14(7-16)13-26-18-8-17-11-25(6-5-24(17)12-18)19-22-9-15(20)10-23-19/h2-4,7,9-10,17-18H,5-6,8,11-13H2
InChIKeyRIQWWIXZQXCSAD-UHFFFAOYSA-N
XLogP2.65
TPSA45.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoropyrimidin-2-yl)-7-[(3-isocyanophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-(5-fluoropyrimidin-2-yl)-7-[(3-isocyanophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 20682336) is 2-(5-fluoropyrimidin-2-yl)-7-[(3-isocyanophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-(5-fluoropyrimidin-2-yl)-7-[(3-isocyanophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-(5-fluoropyrimidin-2-yl)-7-[(3-isocyanophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is [C-]#[N+]c1cccc(COC2CC3CN(c4ncc(F)cn4)CCN3C2)c1.
What is the InChIKey of 2-(5-fluoropyrimidin-2-yl)-7-[(3-isocyanophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is RIQWWIXZQXCSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O/c1-21-16-4-2-3-14(7-16)13-26-18-8-17-11-25(6-5-24(17)12-18)19-22-9-15(20)10-23-19/h2-4,7,9-10,17-18H,5-6,8,11-13H2.
What are the key properties of 2-(5-fluoropyrimidin-2-yl)-7-[(3-isocyanophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
2-(5-fluoropyrimidin-2-yl)-7-[(3-isocyanophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 353.40 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoropyrimidin-2-yl)-7-[(3-isocyanophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 20682336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).