4-[2-[3-(dimethylamino)propoxy]-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

C24H25FN4O3 — CID 118489731

IUPAC4-[2-[3-(dimethylamino)propoxy]-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(OCCCN(C)C)n(C)c2=O)cc1
InChIInChI=1S/C24H25FN4O3/c1-28(2)12-5-13-32-24-27-22(17-6-7-18(15-26)20(25)14-17)21(23(30)29(24)3)16-8-10-19(31-4)11-9-16/h6-11,14H,5,12-13H2,1-4H3
InChIKeyGSDZRTRACGSTST-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.46
Rot. Bonds8

About 4-[2-[3-(dimethylamino)propoxy]-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

4-[2-[3-(dimethylamino)propoxy]-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118489731) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 4-[2-[3-(dimethylamino)propoxy]-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[3-(dimethylamino)propoxy]-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118489731
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name4-[2-[3-(dimethylamino)propoxy]-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(OCCCN(C)C)n(C)c2=O)cc1
InChIInChI=1S/C24H25FN4O3/c1-28(2)12-5-13-32-24-27-22(17-6-7-18(15-26)20(25)14-17)21(23(30)29(24)3)16-8-10-19(31-4)11-9-16/h6-11,14H,5,12-13H2,1-4H3
InChIKeyGSDZRTRACGSTST-UHFFFAOYSA-N
XLogP3.46
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.46
H-Bond Donors ≤ 50
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 4-[2-[3-(dimethylamino)propoxy]-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-[3-(dimethylamino)propoxy]-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118489731) is 4-[2-[3-(dimethylamino)propoxy]-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[3-(dimethylamino)propoxy]-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-[3-(dimethylamino)propoxy]-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(OCCCN(C)C)n(C)c2=O)cc1.
What is the InChIKey of 4-[2-[3-(dimethylamino)propoxy]-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is GSDZRTRACGSTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-28(2)12-5-13-32-24-27-22(17-6-7-18(15-26)20(25)14-17)21(23(30)29(24)3)16-8-10-19(31-4)11-9-16/h6-11,14H,5,12-13H2,1-4H3.
What are the key properties of 4-[2-[3-(dimethylamino)propoxy]-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-[3-(dimethylamino)propoxy]-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 436.49 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(dimethylamino)propoxy]-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118489731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).