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

C20H20F2N4O2 — CID 162370569

IUPAC4-fluoro-7-(4-fluorophenyl)-1-[(5-methoxy-2-methyl-3-pyridinyl)imino]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one
SMILESCOc1cnc(C)c(/N=C2\NC(=O)C(F)C3CCC(c4ccc(F)cc4)N23)c1
InChIInChI=1S/C20H20F2N4O2/c1-11-15(9-14(28-2)10-23-11)24-20-25-19(27)18(22)17-8-7-16(26(17)20)12-3-5-13(21)6-4-12/h3-6,9-10,16-18H,7-8H2,1-2H3,(H,24,25,27)
InChIKeyXUVXQEQAZPNUOA-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.20
Rot. Bonds3

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

4-fluoro-7-(4-fluorophenyl)-1-[(5-methoxy-2-methyl-3-pyridinyl)imino]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one (PubChem CID 162370569) has the molecular formula C20H20F2N4O2 and a molecular weight of 386.40 g/mol. Its IUPAC name is 4-fluoro-7-(4-fluorophenyl)-1-[(5-methoxy-2-methyl-3-pyridinyl)imino]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one.

Molecular Properties

Compound Name4-fluoro-7-(4-fluorophenyl)-1-[(5-methoxy-2-methyl-3-pyridinyl)imino]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one
PubChem CID162370569
Molecular FormulaC20H20F2N4O2
Molecular Weight386.40 g/mol
Exact Mass386.16
IUPAC Name4-fluoro-7-(4-fluorophenyl)-1-[(5-methoxy-2-methyl-3-pyridinyl)imino]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one
SMILESCOc1cnc(C)c(/N=C2\NC(=O)C(F)C3CCC(c4ccc(F)cc4)N23)c1
InChIInChI=1S/C20H20F2N4O2/c1-11-15(9-14(28-2)10-23-11)24-20-25-19(27)18(22)17-8-7-16(26(17)20)12-3-5-13(21)6-4-12/h3-6,9-10,16-18H,7-8H2,1-2H3,(H,24,25,27)
InChIKeyXUVXQEQAZPNUOA-UHFFFAOYSA-N
XLogP3.20
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-fluoro-7-(4-fluorophenyl)-1-[(5-methoxy-2-methyl-3-pyridinyl)imino]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one?
The IUPAC name of 4-fluoro-7-(4-fluorophenyl)-1-[(5-methoxy-2-methyl-3-pyridinyl)imino]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one (CID 162370569) is 4-fluoro-7-(4-fluorophenyl)-1-[(5-methoxy-2-methyl-3-pyridinyl)imino]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one.
What is the SMILES notation for 4-fluoro-7-(4-fluorophenyl)-1-[(5-methoxy-2-methyl-3-pyridinyl)imino]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one?
The canonical SMILES for 4-fluoro-7-(4-fluorophenyl)-1-[(5-methoxy-2-methyl-3-pyridinyl)imino]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one is COc1cnc(C)c(/N=C2\NC(=O)C(F)C3CCC(c4ccc(F)cc4)N23)c1.
What is the InChIKey of 4-fluoro-7-(4-fluorophenyl)-1-[(5-methoxy-2-methyl-3-pyridinyl)imino]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one?
The InChIKey is XUVXQEQAZPNUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O2/c1-11-15(9-14(28-2)10-23-11)24-20-25-19(27)18(22)17-8-7-16(26(17)20)12-3-5-13(21)6-4-12/h3-6,9-10,16-18H,7-8H2,1-2H3,(H,24,25,27).
What are the key properties of 4-fluoro-7-(4-fluorophenyl)-1-[(5-methoxy-2-methyl-3-pyridinyl)imino]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one?
4-fluoro-7-(4-fluorophenyl)-1-[(5-methoxy-2-methyl-3-pyridinyl)imino]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one has a molecular weight of 386.40 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-7-(4-fluorophenyl)-1-[(5-methoxy-2-methyl-3-pyridinyl)imino]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one is sourced from PubChem (CID 162370569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).