2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide

C24H22FN5O3 — CID 118906468

IUPAC2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide
SMILESCNC(=O)CN1C(=O)N(c2cccc(CF)c2)C2=C(C(=O)NCC2)C1c1ccc(C#N)cc1
InChIInChI=1S/C24H22FN5O3/c1-27-20(31)14-29-22(17-7-5-15(13-26)6-8-17)21-19(9-10-28-23(21)32)30(24(29)33)18-4-2-3-16(11-18)12-25/h2-8,11,22H,9-10,12,14H2,1H3,(H,27,31)(H,28,32)
InChIKeyCSDXYAKOKJGZNV-UHFFFAOYSA-N
MW447.47 g/mol
LogP2.53
Rot. Bonds5

About 2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide

2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide (PubChem CID 118906468) has the molecular formula C24H22FN5O3 and a molecular weight of 447.47 g/mol. Its IUPAC name is 2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide
PubChem CID118906468
Molecular FormulaC24H22FN5O3
Molecular Weight447.47 g/mol
Exact Mass447.17
IUPAC Name2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide
SMILESCNC(=O)CN1C(=O)N(c2cccc(CF)c2)C2=C(C(=O)NCC2)C1c1ccc(C#N)cc1
InChIInChI=1S/C24H22FN5O3/c1-27-20(31)14-29-22(17-7-5-15(13-26)6-8-17)21-19(9-10-28-23(21)32)30(24(29)33)18-4-2-3-16(11-18)12-25/h2-8,11,22H,9-10,12,14H2,1H3,(H,27,31)(H,28,32)
InChIKeyCSDXYAKOKJGZNV-UHFFFAOYSA-N
XLogP2.53
TPSA105.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide?
The IUPAC name of 2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide (CID 118906468) is 2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide is CNC(=O)CN1C(=O)N(c2cccc(CF)c2)C2=C(C(=O)NCC2)C1c1ccc(C#N)cc1.
What is the InChIKey of 2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide?
The InChIKey is CSDXYAKOKJGZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3/c1-27-20(31)14-29-22(17-7-5-15(13-26)6-8-17)21-19(9-10-28-23(21)32)30(24(29)33)18-4-2-3-16(11-18)12-25/h2-8,11,22H,9-10,12,14H2,1H3,(H,27,31)(H,28,32).
What are the key properties of 2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide?
2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide has a molecular weight of 447.47 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyanophenyl)-1-[3-(fluoromethyl)phenyl]-2,5-dioxo-4,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 118906468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).