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

C21H21F2N3O2 — CID 162370558

IUPAC7-(3,5-difluorophenyl)-1-(5-methoxy-2-methylphenyl)imino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one
SMILESCOc1ccc(C)c(/N=C2\NC(=O)CC3CCC(c4cc(F)cc(F)c4)N23)c1
InChIInChI=1S/C21H21F2N3O2/c1-12-3-5-17(28-2)11-18(12)24-21-25-20(27)10-16-4-6-19(26(16)21)13-7-14(22)9-15(23)8-13/h3,5,7-9,11,16,19H,4,6,10H2,1-2H3,(H,24,25,27)
InChIKeyULOYAOHQHUZHQE-UHFFFAOYSA-N
MW385.41 g/mol
LogP3.99
Rot. Bonds3

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

7-(3,5-difluorophenyl)-1-(5-methoxy-2-methylphenyl)imino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one (PubChem CID 162370558) has the molecular formula C21H21F2N3O2 and a molecular weight of 385.41 g/mol. Its IUPAC name is 7-(3,5-difluorophenyl)-1-(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-(5-methoxy-2-methylphenyl)imino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one
PubChem CID162370558
Molecular FormulaC21H21F2N3O2
Molecular Weight385.41 g/mol
Exact Mass385.16
IUPAC Name7-(3,5-difluorophenyl)-1-(5-methoxy-2-methylphenyl)imino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one
SMILESCOc1ccc(C)c(/N=C2\NC(=O)CC3CCC(c4cc(F)cc(F)c4)N23)c1
InChIInChI=1S/C21H21F2N3O2/c1-12-3-5-17(28-2)11-18(12)24-21-25-20(27)10-16-4-6-19(26(16)21)13-7-14(22)9-15(23)8-13/h3,5,7-9,11,16,19H,4,6,10H2,1-2H3,(H,24,25,27)
InChIKeyULOYAOHQHUZHQE-UHFFFAOYSA-N
XLogP3.99
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-difluorophenyl)-1-(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-(5-methoxy-2-methylphenyl)imino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one (CID 162370558) is 7-(3,5-difluorophenyl)-1-(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-(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-(5-methoxy-2-methylphenyl)imino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one is COc1ccc(C)c(/N=C2\NC(=O)CC3CCC(c4cc(F)cc(F)c4)N23)c1.
What is the InChIKey of 7-(3,5-difluorophenyl)-1-(5-methoxy-2-methylphenyl)imino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one?
The InChIKey is ULOYAOHQHUZHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O2/c1-12-3-5-17(28-2)11-18(12)24-21-25-20(27)10-16-4-6-19(26(16)21)13-7-14(22)9-15(23)8-13/h3,5,7-9,11,16,19H,4,6,10H2,1-2H3,(H,24,25,27).
What are the key properties of 7-(3,5-difluorophenyl)-1-(5-methoxy-2-methylphenyl)imino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one?
7-(3,5-difluorophenyl)-1-(5-methoxy-2-methylphenyl)imino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one has a molecular weight of 385.41 g/mol, XLogP of 3.99, 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-(5-methoxy-2-methylphenyl)imino-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one is sourced from PubChem (CID 162370558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).