diethyl 2-[4-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-methylbut-3-yn-2-yl]propanedioate

C25H31FN4O4 — CID 90052124

IUPACdiethyl 2-[4-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-methylbut-3-yn-2-yl]propanedioate
SMILESCCCNc1nc(Nc2cccc(F)c2)ncc1C#CC(C)(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H31FN4O4/c1-6-14-27-21-17(16-28-24(30-21)29-19-11-9-10-18(26)15-19)12-13-25(4,5)20(22(31)33-7-2)23(32)34-8-3/h9-11,15-16,20H,6-8,14H2,1-5H3,(H2,27,28,29,30)
InChIKeyGRNSGYIBBBQKHW-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.30
Rot. Bonds10

About diethyl 2-[4-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-methylbut-3-yn-2-yl]propanedioate

diethyl 2-[4-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-methylbut-3-yn-2-yl]propanedioate (PubChem CID 90052124) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is diethyl 2-[4-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-methylbut-3-yn-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-methylbut-3-yn-2-yl]propanedioate
PubChem CID90052124
Molecular FormulaC25H31FN4O4
Molecular Weight470.55 g/mol
Exact Mass470.23
IUPAC Namediethyl 2-[4-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-methylbut-3-yn-2-yl]propanedioate
SMILESCCCNc1nc(Nc2cccc(F)c2)ncc1C#CC(C)(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H31FN4O4/c1-6-14-27-21-17(16-28-24(30-21)29-19-11-9-10-18(26)15-19)12-13-25(4,5)20(22(31)33-7-2)23(32)34-8-3/h9-11,15-16,20H,6-8,14H2,1-5H3,(H2,27,28,29,30)
InChIKeyGRNSGYIBBBQKHW-UHFFFAOYSA-N
XLogP4.30
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-methylbut-3-yn-2-yl]propanedioate?
The IUPAC name of diethyl 2-[4-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-methylbut-3-yn-2-yl]propanedioate (CID 90052124) is diethyl 2-[4-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-methylbut-3-yn-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[4-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-methylbut-3-yn-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[4-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-methylbut-3-yn-2-yl]propanedioate is CCCNc1nc(Nc2cccc(F)c2)ncc1C#CC(C)(C)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[4-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-methylbut-3-yn-2-yl]propanedioate?
The InChIKey is GRNSGYIBBBQKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O4/c1-6-14-27-21-17(16-28-24(30-21)29-19-11-9-10-18(26)15-19)12-13-25(4,5)20(22(31)33-7-2)23(32)34-8-3/h9-11,15-16,20H,6-8,14H2,1-5H3,(H2,27,28,29,30).
What are the key properties of diethyl 2-[4-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-methylbut-3-yn-2-yl]propanedioate?
diethyl 2-[4-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-methylbut-3-yn-2-yl]propanedioate has a molecular weight of 470.55 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-methylbut-3-yn-2-yl]propanedioate is sourced from PubChem (CID 90052124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).