2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[3-(methylamino)propylamino]-6-oxopyrimidin-4-yl]benzonitrile

C23H24FN5O2 — CID 118489728

IUPAC2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[3-(methylamino)propylamino]-6-oxopyrimidin-4-yl]benzonitrile
SMILESCNCCCNc1nc(-c2ccc(C#N)c(F)c2)c(-c2ccc(OC)cc2)c(=O)n1C
InChIInChI=1S/C23H24FN5O2/c1-26-11-4-12-27-23-28-21(16-5-6-17(14-25)19(24)13-16)20(22(30)29(23)2)15-7-9-18(31-3)10-8-15/h5-10,13,26H,4,11-12H2,1-3H3,(H,27,28)
InChIKeyKAZYOUXOCIVGRQ-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.16
Rot. Bonds8

About 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[3-(methylamino)propylamino]-6-oxopyrimidin-4-yl]benzonitrile

2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[3-(methylamino)propylamino]-6-oxopyrimidin-4-yl]benzonitrile (PubChem CID 118489728) has the molecular formula C23H24FN5O2 and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[3-(methylamino)propylamino]-6-oxopyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[3-(methylamino)propylamino]-6-oxopyrimidin-4-yl]benzonitrile
PubChem CID118489728
Molecular FormulaC23H24FN5O2
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Name2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[3-(methylamino)propylamino]-6-oxopyrimidin-4-yl]benzonitrile
SMILESCNCCCNc1nc(-c2ccc(C#N)c(F)c2)c(-c2ccc(OC)cc2)c(=O)n1C
InChIInChI=1S/C23H24FN5O2/c1-26-11-4-12-27-23-28-21(16-5-6-17(14-25)19(24)13-16)20(22(30)29(23)2)15-7-9-18(31-3)10-8-15/h5-10,13,26H,4,11-12H2,1-3H3,(H,27,28)
InChIKeyKAZYOUXOCIVGRQ-UHFFFAOYSA-N
XLogP3.16
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[3-(methylamino)propylamino]-6-oxopyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[3-(methylamino)propylamino]-6-oxopyrimidin-4-yl]benzonitrile (CID 118489728) is 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[3-(methylamino)propylamino]-6-oxopyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[3-(methylamino)propylamino]-6-oxopyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[3-(methylamino)propylamino]-6-oxopyrimidin-4-yl]benzonitrile is CNCCCNc1nc(-c2ccc(C#N)c(F)c2)c(-c2ccc(OC)cc2)c(=O)n1C.
What is the InChIKey of 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[3-(methylamino)propylamino]-6-oxopyrimidin-4-yl]benzonitrile?
The InChIKey is KAZYOUXOCIVGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2/c1-26-11-4-12-27-23-28-21(16-5-6-17(14-25)19(24)13-16)20(22(30)29(23)2)15-7-9-18(31-3)10-8-15/h5-10,13,26H,4,11-12H2,1-3H3,(H,27,28).
What are the key properties of 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[3-(methylamino)propylamino]-6-oxopyrimidin-4-yl]benzonitrile?
2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[3-(methylamino)propylamino]-6-oxopyrimidin-4-yl]benzonitrile has a molecular weight of 421.48 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[3-(methylamino)propylamino]-6-oxopyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118489728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).