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

C20H21FN4O2 — CID 162370570

IUPAC7-(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)CC3CCC(c4ccc(F)cc4)N23)c1
InChIInChI=1S/C20H21FN4O2/c1-12-17(10-16(27-2)11-22-12)23-20-24-19(26)9-15-7-8-18(25(15)20)13-3-5-14(21)6-4-13/h3-6,10-11,15,18H,7-9H2,1-2H3,(H,23,24,26)
InChIKeyAHRLHMPMEYTCMT-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.25
Rot. Bonds3

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

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 162370570) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 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 Name7-(4-fluorophenyl)-1-[(5-methoxy-2-methyl-3-pyridinyl)imino]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one
PubChem CID162370570
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name7-(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)CC3CCC(c4ccc(F)cc4)N23)c1
InChIInChI=1S/C20H21FN4O2/c1-12-17(10-16(27-2)11-22-12)23-20-24-19(26)9-15-7-8-18(25(15)20)13-3-5-14(21)6-4-13/h3-6,10-11,15,18H,7-9H2,1-2H3,(H,23,24,26)
InChIKeyAHRLHMPMEYTCMT-UHFFFAOYSA-N
XLogP3.25
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.25
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 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 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 162370570) is 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 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 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)CC3CCC(c4ccc(F)cc4)N23)c1.
What is the InChIKey of 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 AHRLHMPMEYTCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-12-17(10-16(27-2)11-22-12)23-20-24-19(26)9-15-7-8-18(25(15)20)13-3-5-14(21)6-4-13/h3-6,10-11,15,18H,7-9H2,1-2H3,(H,23,24,26).
What are the key properties of 7-(4-fluorophenyl)-1-[(5-methoxy-2-methyl-3-pyridinyl)imino]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidin-3-one?
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 368.41 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 162370570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).