1-butyl-3-(3-cyanophenyl)-N-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxamide

C23H21FN4O3 — CID 11589828

IUPAC1-butyl-3-(3-cyanophenyl)-N-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxamide
SMILESCCCCn1cc(C(=O)NCc2ccc(F)cc2)c(=O)n(-c2cccc(C#N)c2)c1=O
InChIInChI=1S/C23H21FN4O3/c1-2-3-11-27-15-20(21(29)26-14-16-7-9-18(24)10-8-16)22(30)28(23(27)31)19-6-4-5-17(12-19)13-25/h4-10,12,15H,2-3,11,14H2,1H3,(H,26,29)
InChIKeyHKOWZDOWNVJEIJ-UHFFFAOYSA-N
MW420.44 g/mol
LogP2.74
Rot. Bonds7

About 1-butyl-3-(3-cyanophenyl)-N-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxamide

1-butyl-3-(3-cyanophenyl)-N-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 11589828) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is 1-butyl-3-(3-cyanophenyl)-N-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-butyl-3-(3-cyanophenyl)-N-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxamide
PubChem CID11589828
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name1-butyl-3-(3-cyanophenyl)-N-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxamide
SMILESCCCCn1cc(C(=O)NCc2ccc(F)cc2)c(=O)n(-c2cccc(C#N)c2)c1=O
InChIInChI=1S/C23H21FN4O3/c1-2-3-11-27-15-20(21(29)26-14-16-7-9-18(24)10-8-16)22(30)28(23(27)31)19-6-4-5-17(12-19)13-25/h4-10,12,15H,2-3,11,14H2,1H3,(H,26,29)
InChIKeyHKOWZDOWNVJEIJ-UHFFFAOYSA-N
XLogP2.74
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-butyl-3-(3-cyanophenyl)-N-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-cyanophenyl)-N-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxamide?
The IUPAC name of 1-butyl-3-(3-cyanophenyl)-N-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxamide (CID 11589828) is 1-butyl-3-(3-cyanophenyl)-N-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-butyl-3-(3-cyanophenyl)-N-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxamide?
The canonical SMILES for 1-butyl-3-(3-cyanophenyl)-N-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxamide is CCCCn1cc(C(=O)NCc2ccc(F)cc2)c(=O)n(-c2cccc(C#N)c2)c1=O.
What is the InChIKey of 1-butyl-3-(3-cyanophenyl)-N-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxamide?
The InChIKey is HKOWZDOWNVJEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-2-3-11-27-15-20(21(29)26-14-16-7-9-18(24)10-8-16)22(30)28(23(27)31)19-6-4-5-17(12-19)13-25/h4-10,12,15H,2-3,11,14H2,1H3,(H,26,29).
What are the key properties of 1-butyl-3-(3-cyanophenyl)-N-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxamide?
1-butyl-3-(3-cyanophenyl)-N-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 420.44 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-cyanophenyl)-N-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 11589828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).