2,2-dimethyl-5-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]-1,3-dioxane-4,6-dione

C18H17N3O5 — CID 14294847

IUPAC2,2-dimethyl-5-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ncncc2OCc2ccccc2)C(=O)O1
InChIInChI=1S/C18H17N3O5/c1-18(2)25-16(22)13(17(23)26-18)8-20-15-14(9-19-11-21-15)24-10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,19,20,21)
InChIKeyPDMIBWOIRXYSNL-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.19
Rot. Bonds5

About 2,2-dimethyl-5-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 14294847) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID14294847
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name2,2-dimethyl-5-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ncncc2OCc2ccccc2)C(=O)O1
InChIInChI=1S/C18H17N3O5/c1-18(2)25-16(22)13(17(23)26-18)8-20-15-14(9-19-11-21-15)24-10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,19,20,21)
InChIKeyPDMIBWOIRXYSNL-UHFFFAOYSA-N
XLogP2.19
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
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-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]-1,3-dioxane-4,6-dione (CID 14294847) is 2,2-dimethyl-5-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ncncc2OCc2ccccc2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is PDMIBWOIRXYSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-18(2)25-16(22)13(17(23)26-18)8-20-15-14(9-19-11-21-15)24-10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,19,20,21).
What are the key properties of 2,2-dimethyl-5-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 355.35 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 14294847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).