7-(2,4-difluorophenyl)-4-fluoro-1-(4-fluoro-5-methoxy-2-methylphenyl)imino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one

C21H19F4N3O2 — CID 162370559

IUPAC7-(2,4-difluorophenyl)-4-fluoro-1-(4-fluoro-5-methoxy-2-methylphenyl)imino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one
SMILESCOc1cc(/N=C2\NC(=O)C(F)C3CCC(c4ccc(F)cc4F)N23)c(C)cc1F
InChIInChI=1S/C21H19F4N3O2/c1-10-7-14(24)18(30-2)9-15(10)26-21-27-20(29)19(25)17-6-5-16(28(17)21)12-4-3-11(22)8-13(12)23/h3-4,7-9,16-17,19H,5-6H2,1-2H3,(H,26,27,29)
InChIKeyZBTFDWJZUSUMJY-UHFFFAOYSA-N
MW421.39 g/mol
LogP4.08
Rot. Bonds3

About 7-(2,4-difluorophenyl)-4-fluoro-1-(4-fluoro-5-methoxy-2-methylphenyl)imino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one

7-(2,4-difluorophenyl)-4-fluoro-1-(4-fluoro-5-methoxy-2-methylphenyl)imino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one (PubChem CID 162370559) has the molecular formula C21H19F4N3O2 and a molecular weight of 421.39 g/mol. Its IUPAC name is 7-(2,4-difluorophenyl)-4-fluoro-1-(4-fluoro-5-methoxy-2-methylphenyl)imino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(2,4-difluorophenyl)-4-fluoro-1-(4-fluoro-5-methoxy-2-methylphenyl)imino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one
PubChem CID162370559
Molecular FormulaC21H19F4N3O2
Molecular Weight421.39 g/mol
Exact Mass421.14
IUPAC Name7-(2,4-difluorophenyl)-4-fluoro-1-(4-fluoro-5-methoxy-2-methylphenyl)imino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one
SMILESCOc1cc(/N=C2\NC(=O)C(F)C3CCC(c4ccc(F)cc4F)N23)c(C)cc1F
InChIInChI=1S/C21H19F4N3O2/c1-10-7-14(24)18(30-2)9-15(10)26-21-27-20(29)19(25)17-6-5-16(28(17)21)12-4-3-11(22)8-13(12)23/h3-4,7-9,16-17,19H,5-6H2,1-2H3,(H,26,27,29)
InChIKeyZBTFDWJZUSUMJY-UHFFFAOYSA-N
XLogP4.08
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 7-(2,4-difluorophenyl)-4-fluoro-1-(4-fluoro-5-methoxy-2-methylphenyl)imino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2,4-difluorophenyl)-4-fluoro-1-(4-fluoro-5-methoxy-2-methylphenyl)imino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one?
The IUPAC name of 7-(2,4-difluorophenyl)-4-fluoro-1-(4-fluoro-5-methoxy-2-methylphenyl)imino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one (CID 162370559) is 7-(2,4-difluorophenyl)-4-fluoro-1-(4-fluoro-5-methoxy-2-methylphenyl)imino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one.
What is the SMILES notation for 7-(2,4-difluorophenyl)-4-fluoro-1-(4-fluoro-5-methoxy-2-methylphenyl)imino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one?
The canonical SMILES for 7-(2,4-difluorophenyl)-4-fluoro-1-(4-fluoro-5-methoxy-2-methylphenyl)imino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one is COc1cc(/N=C2\NC(=O)C(F)C3CCC(c4ccc(F)cc4F)N23)c(C)cc1F.
What is the InChIKey of 7-(2,4-difluorophenyl)-4-fluoro-1-(4-fluoro-5-methoxy-2-methylphenyl)imino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one?
The InChIKey is ZBTFDWJZUSUMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O2/c1-10-7-14(24)18(30-2)9-15(10)26-21-27-20(29)19(25)17-6-5-16(28(17)21)12-4-3-11(22)8-13(12)23/h3-4,7-9,16-17,19H,5-6H2,1-2H3,(H,26,27,29).
What are the key properties of 7-(2,4-difluorophenyl)-4-fluoro-1-(4-fluoro-5-methoxy-2-methylphenyl)imino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one?
7-(2,4-difluorophenyl)-4-fluoro-1-(4-fluoro-5-methoxy-2-methylphenyl)imino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one has a molecular weight of 421.39 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-difluorophenyl)-4-fluoro-1-(4-fluoro-5-methoxy-2-methylphenyl)imino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one is sourced from PubChem (CID 162370559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).