2,2-dimethyl-5-[[3-[4-(2-methylanilino)pyrimidin-2-yl]anilino]methylidene]-1,3-dioxane-4,6-dione

C24H22N4O4 — CID 168541135

IUPAC2,2-dimethyl-5-[[3-[4-(2-methylanilino)pyrimidin-2-yl]anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccccc1Nc1ccnc(-c2cccc(NC=C3C(=O)OC(C)(C)OC3=O)c2)n1
InChIInChI=1S/C24H22N4O4/c1-15-7-4-5-10-19(15)27-20-11-12-25-21(28-20)16-8-6-9-17(13-16)26-14-18-22(29)31-24(2,3)32-23(18)30/h4-14,26H,1-3H3,(H,25,27,28)
InChIKeyKFPMDRKGRAEVIV-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.33
Rot. Bonds5

About 2,2-dimethyl-5-[[3-[4-(2-methylanilino)pyrimidin-2-yl]anilino]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[3-[4-(2-methylanilino)pyrimidin-2-yl]anilino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168541135) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[3-[4-(2-methylanilino)pyrimidin-2-yl]anilino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[3-[4-(2-methylanilino)pyrimidin-2-yl]anilino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168541135
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name2,2-dimethyl-5-[[3-[4-(2-methylanilino)pyrimidin-2-yl]anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccccc1Nc1ccnc(-c2cccc(NC=C3C(=O)OC(C)(C)OC3=O)c2)n1
InChIInChI=1S/C24H22N4O4/c1-15-7-4-5-10-19(15)27-20-11-12-25-21(28-20)16-8-6-9-17(13-16)26-14-18-22(29)31-24(2,3)32-23(18)30/h4-14,26H,1-3H3,(H,25,27,28)
InChIKeyKFPMDRKGRAEVIV-UHFFFAOYSA-N
XLogP4.33
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[3-[4-(2-methylanilino)pyrimidin-2-yl]anilino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[3-[4-(2-methylanilino)pyrimidin-2-yl]anilino]methylidene]-1,3-dioxane-4,6-dione (CID 168541135) is 2,2-dimethyl-5-[[3-[4-(2-methylanilino)pyrimidin-2-yl]anilino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[3-[4-(2-methylanilino)pyrimidin-2-yl]anilino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[3-[4-(2-methylanilino)pyrimidin-2-yl]anilino]methylidene]-1,3-dioxane-4,6-dione is Cc1ccccc1Nc1ccnc(-c2cccc(NC=C3C(=O)OC(C)(C)OC3=O)c2)n1.
What is the InChIKey of 2,2-dimethyl-5-[[3-[4-(2-methylanilino)pyrimidin-2-yl]anilino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is KFPMDRKGRAEVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-15-7-4-5-10-19(15)27-20-11-12-25-21(28-20)16-8-6-9-17(13-16)26-14-18-22(29)31-24(2,3)32-23(18)30/h4-14,26H,1-3H3,(H,25,27,28).
What are the key properties of 2,2-dimethyl-5-[[3-[4-(2-methylanilino)pyrimidin-2-yl]anilino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[3-[4-(2-methylanilino)pyrimidin-2-yl]anilino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 430.46 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[3-[4-(2-methylanilino)pyrimidin-2-yl]anilino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168541135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).