7-[(2E,4E)-1,5-difluorohepta-2,4,6-trien-3-yl]-1-[(2-ethyl-6-methoxy-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one

C22H24F2N4O2 — CID 139421218

IUPAC7-[(2E,4E)-1,5-difluorohepta-2,4,6-trien-3-yl]-1-[(2-ethyl-6-methoxy-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
SMILESC=C/C(F)=C\C(=C/CF)C1CCc2cc(=O)nc(Nc3ccc(OC)nc3CC)n21
InChIInChI=1S/C22H24F2N4O2/c1-4-15(24)12-14(10-11-23)19-8-6-16-13-20(29)27-22(28(16)19)26-18-7-9-21(30-3)25-17(18)5-2/h4,7,9-10,12-13,19H,1,5-6,8,11H2,2-3H3,(H,26,27,29)/b14-10+,15-12+
InChIKeyYYTIMTHSLJGOGF-VDQVFBMKSA-N
MW414.46 g/mol
LogP4.38
Rot. Bonds8

About 7-[(2E,4E)-1,5-difluorohepta-2,4,6-trien-3-yl]-1-[(2-ethyl-6-methoxy-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one

7-[(2E,4E)-1,5-difluorohepta-2,4,6-trien-3-yl]-1-[(2-ethyl-6-methoxy-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one (PubChem CID 139421218) has the molecular formula C22H24F2N4O2 and a molecular weight of 414.46 g/mol. Its IUPAC name is 7-[(2E,4E)-1,5-difluorohepta-2,4,6-trien-3-yl]-1-[(2-ethyl-6-methoxy-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[(2E,4E)-1,5-difluorohepta-2,4,6-trien-3-yl]-1-[(2-ethyl-6-methoxy-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
PubChem CID139421218
Molecular FormulaC22H24F2N4O2
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name7-[(2E,4E)-1,5-difluorohepta-2,4,6-trien-3-yl]-1-[(2-ethyl-6-methoxy-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
SMILESC=C/C(F)=C\C(=C/CF)C1CCc2cc(=O)nc(Nc3ccc(OC)nc3CC)n21
InChIInChI=1S/C22H24F2N4O2/c1-4-15(24)12-14(10-11-23)19-8-6-16-13-20(29)27-22(28(16)19)26-18-7-9-21(30-3)25-17(18)5-2/h4,7,9-10,12-13,19H,1,5-6,8,11H2,2-3H3,(H,26,27,29)/b14-10+,15-12+
InChIKeyYYTIMTHSLJGOGF-VDQVFBMKSA-N
XLogP4.38
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2E,4E)-1,5-difluorohepta-2,4,6-trien-3-yl]-1-[(2-ethyl-6-methoxy-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The IUPAC name of 7-[(2E,4E)-1,5-difluorohepta-2,4,6-trien-3-yl]-1-[(2-ethyl-6-methoxy-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one (CID 139421218) is 7-[(2E,4E)-1,5-difluorohepta-2,4,6-trien-3-yl]-1-[(2-ethyl-6-methoxy-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one.
What is the SMILES notation for 7-[(2E,4E)-1,5-difluorohepta-2,4,6-trien-3-yl]-1-[(2-ethyl-6-methoxy-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The canonical SMILES for 7-[(2E,4E)-1,5-difluorohepta-2,4,6-trien-3-yl]-1-[(2-ethyl-6-methoxy-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one is C=C/C(F)=C\C(=C/CF)C1CCc2cc(=O)nc(Nc3ccc(OC)nc3CC)n21.
What is the InChIKey of 7-[(2E,4E)-1,5-difluorohepta-2,4,6-trien-3-yl]-1-[(2-ethyl-6-methoxy-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
The InChIKey is YYTIMTHSLJGOGF-VDQVFBMKSA-N. The full InChI is InChI=1S/C22H24F2N4O2/c1-4-15(24)12-14(10-11-23)19-8-6-16-13-20(29)27-22(28(16)19)26-18-7-9-21(30-3)25-17(18)5-2/h4,7,9-10,12-13,19H,1,5-6,8,11H2,2-3H3,(H,26,27,29)/b14-10+,15-12+.
What are the key properties of 7-[(2E,4E)-1,5-difluorohepta-2,4,6-trien-3-yl]-1-[(2-ethyl-6-methoxy-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one?
7-[(2E,4E)-1,5-difluorohepta-2,4,6-trien-3-yl]-1-[(2-ethyl-6-methoxy-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one has a molecular weight of 414.46 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2E,4E)-1,5-difluorohepta-2,4,6-trien-3-yl]-1-[(2-ethyl-6-methoxy-3-pyridinyl)amino]-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one is sourced from PubChem (CID 139421218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).