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

C21H20F3N3O2 — CID 162370560

IUPAC7-(3,5-difluorophenyl)-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)CC3CCC(c4cc(F)cc(F)c4)N23)c(C)cc1F
InChIInChI=1S/C21H20F3N3O2/c1-11-5-16(24)19(29-2)10-17(11)25-21-26-20(28)9-15-3-4-18(27(15)21)12-6-13(22)8-14(23)7-12/h5-8,10,15,18H,3-4,9H2,1-2H3,(H,25,26,28)
InChIKeyZELVNXQRAVTUJD-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.13
Rot. Bonds3

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

7-(3,5-difluorophenyl)-1-(4-fluoro-5-methoxy-2-methylphenyl)imino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one (PubChem CID 162370560) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 7-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-1-(4-fluoro-5-methoxy-2-methylphenyl)imino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one
PubChem CID162370560
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name7-(3,5-difluorophenyl)-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)CC3CCC(c4cc(F)cc(F)c4)N23)c(C)cc1F
InChIInChI=1S/C21H20F3N3O2/c1-11-5-16(24)19(29-2)10-17(11)25-21-26-20(28)9-15-3-4-18(27(15)21)12-6-13(22)8-14(23)7-12/h5-8,10,15,18H,3-4,9H2,1-2H3,(H,25,26,28)
InChIKeyZELVNXQRAVTUJD-UHFFFAOYSA-N
XLogP4.13
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-1-(4-fluoro-5-methoxy-2-methylphenyl)imino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one (CID 162370560) is 7-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-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)CC3CCC(c4cc(F)cc(F)c4)N23)c(C)cc1F.
What is the InChIKey of 7-(3,5-difluorophenyl)-1-(4-fluoro-5-methoxy-2-methylphenyl)imino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one?
The InChIKey is ZELVNXQRAVTUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-11-5-16(24)19(29-2)10-17(11)25-21-26-20(28)9-15-3-4-18(27(15)21)12-6-13(22)8-14(23)7-12/h5-8,10,15,18H,3-4,9H2,1-2H3,(H,25,26,28).
What are the key properties of 7-(3,5-difluorophenyl)-1-(4-fluoro-5-methoxy-2-methylphenyl)imino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one?
7-(3,5-difluorophenyl)-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 403.40 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-difluorophenyl)-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 162370560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).