4-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]benzonitrile

C24H20N4O4 — CID 2422631

IUPAC4-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESCOc1ccc(-c2cc(-c3ccc(C#N)cc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1OC
InChIInChI=1S/C24H20N4O4/c1-27-22-21(23(29)28(2)24(27)30)17(15-7-5-14(13-25)6-8-15)12-18(26-22)16-9-10-19(31-3)20(11-16)32-4/h5-12H,1-4H3
InChIKeyMIHPHYPMDYJUQR-UHFFFAOYSA-N
MW428.45 g/mol
LogP2.86
Rot. Bonds4

About 4-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]benzonitrile

4-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]benzonitrile (PubChem CID 2422631) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is 4-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]benzonitrile
PubChem CID2422631
Molecular FormulaC24H20N4O4
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC Name4-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESCOc1ccc(-c2cc(-c3ccc(C#N)cc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1OC
InChIInChI=1S/C24H20N4O4/c1-27-22-21(23(29)28(2)24(27)30)17(15-7-5-14(13-25)6-8-15)12-18(26-22)16-9-10-19(31-3)20(11-16)32-4/h5-12H,1-4H3
InChIKeyMIHPHYPMDYJUQR-UHFFFAOYSA-N
XLogP2.86
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 4-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]benzonitrile (CID 2422631) is 4-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 4-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 4-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]benzonitrile is COc1ccc(-c2cc(-c3ccc(C#N)cc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1OC.
What is the InChIKey of 4-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]benzonitrile?
The InChIKey is MIHPHYPMDYJUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4/c1-27-22-21(23(29)28(2)24(27)30)17(15-7-5-14(13-25)6-8-15)12-18(26-22)16-9-10-19(31-3)20(11-16)32-4/h5-12H,1-4H3.
What are the key properties of 4-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]benzonitrile?
4-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]benzonitrile has a molecular weight of 428.45 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 2422631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).