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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Related Compounds

4-[2-[3-(dimethylamino)propoxy]-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118489731
2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-6-oxo-2-(pyrrolidin-3-ylmethyl)pyrimidin-4-yl]benzonitrile
CID 118491603
2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[(1-methylazepan-2-yl)methoxy]-6-oxopyrimidin-4-yl]benzonitrile
CID 118489741
2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-6-oxopyrimidin-4-yl]benzonitrile
CID 118490209
2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile
CID 146940697
methyl 2-[4-(4-cyano-3-fluorophenyl)-5-(4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxopyrimidin-1-yl]acetate
CID 118483097
4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-[4-(methylamino)phenyl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118483216
4-[2-(5-ethylcyclooctyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 123276951
2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-5-[4-(methylamino)piperidin-1-yl]-6-oxo-3-pyridinyl]benzonitrile
CID 118614678
[1-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid
CID 135369462
4-[2-[4-(dimethylamino)piperidin-1-yl]-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118483109
2-fluoro-4-[5-(3-fluoro-4-methoxyphenyl)-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile
CID 118489743

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).