1-(cyclohexen-1-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one

C17H17F2N3O — CID 58166464

IUPAC1-(cyclohexen-1-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one
SMILESO=c1nc(NCc2ccccc2F)c(F)cn1C1=CCCCC1
InChIInChI=1S/C17H17F2N3O/c18-14-9-5-4-6-12(14)10-20-16-15(19)11-22(17(23)21-16)13-7-2-1-3-8-13/h4-7,9,11H,1-3,8,10H2,(H,20,21,23)
InChIKeyGTIMMYHVPFMBJK-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.55
Rot. Bonds4

About 1-(cyclohexen-1-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one

1-(cyclohexen-1-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one (PubChem CID 58166464) has the molecular formula C17H17F2N3O and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-(cyclohexen-1-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one.

Molecular Properties

Compound Name1-(cyclohexen-1-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one
PubChem CID58166464
Molecular FormulaC17H17F2N3O
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name1-(cyclohexen-1-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one
SMILESO=c1nc(NCc2ccccc2F)c(F)cn1C1=CCCCC1
InChIInChI=1S/C17H17F2N3O/c18-14-9-5-4-6-12(14)10-20-16-15(19)11-22(17(23)21-16)13-7-2-1-3-8-13/h4-7,9,11H,1-3,8,10H2,(H,20,21,23)
InChIKeyGTIMMYHVPFMBJK-UHFFFAOYSA-N
XLogP3.55
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexen-1-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one?
The IUPAC name of 1-(cyclohexen-1-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one (CID 58166464) is 1-(cyclohexen-1-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one.
What is the SMILES notation for 1-(cyclohexen-1-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one?
The canonical SMILES for 1-(cyclohexen-1-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one is O=c1nc(NCc2ccccc2F)c(F)cn1C1=CCCCC1.
What is the InChIKey of 1-(cyclohexen-1-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one?
The InChIKey is GTIMMYHVPFMBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O/c18-14-9-5-4-6-12(14)10-20-16-15(19)11-22(17(23)21-16)13-7-2-1-3-8-13/h4-7,9,11H,1-3,8,10H2,(H,20,21,23).
What are the key properties of 1-(cyclohexen-1-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one?
1-(cyclohexen-1-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one has a molecular weight of 317.34 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexen-1-yl)-5-fluoro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-one is sourced from PubChem (CID 58166464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).