ethyl 1-butyl-7-[4-(difluoromethoxy)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate

C21H21F2N3O5 — CID 2409116

IUPACethyl 1-butyl-7-[4-(difluoromethoxy)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c(C(=O)OCC)cc(-c3ccc(OC(F)F)cc3)nc21
InChIInChI=1S/C21H21F2N3O5/c1-3-5-10-26-17-16(18(27)25-21(26)29)14(19(28)30-4-2)11-15(24-17)12-6-8-13(9-7-12)31-20(22)23/h6-9,11,20H,3-5,10H2,1-2H3,(H,25,27,29)
InChIKeyZWOFYGCTGNLJLB-UHFFFAOYSA-N
MW433.41 g/mol
LogP3.33
Rot. Bonds8

About ethyl 1-butyl-7-[4-(difluoromethoxy)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate

ethyl 1-butyl-7-[4-(difluoromethoxy)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 2409116) has the molecular formula C21H21F2N3O5 and a molecular weight of 433.41 g/mol. Its IUPAC name is ethyl 1-butyl-7-[4-(difluoromethoxy)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-butyl-7-[4-(difluoromethoxy)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID2409116
Molecular FormulaC21H21F2N3O5
Molecular Weight433.41 g/mol
Exact Mass433.14
IUPAC Nameethyl 1-butyl-7-[4-(difluoromethoxy)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c(C(=O)OCC)cc(-c3ccc(OC(F)F)cc3)nc21
InChIInChI=1S/C21H21F2N3O5/c1-3-5-10-26-17-16(18(27)25-21(26)29)14(19(28)30-4-2)11-15(24-17)12-6-8-13(9-7-12)31-20(22)23/h6-9,11,20H,3-5,10H2,1-2H3,(H,25,27,29)
InChIKeyZWOFYGCTGNLJLB-UHFFFAOYSA-N
XLogP3.33
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-butyl-7-[4-(difluoromethoxy)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-butyl-7-[4-(difluoromethoxy)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-butyl-7-[4-(difluoromethoxy)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate (CID 2409116) is ethyl 1-butyl-7-[4-(difluoromethoxy)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-butyl-7-[4-(difluoromethoxy)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-butyl-7-[4-(difluoromethoxy)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate is CCCCn1c(=O)[nH]c(=O)c2c(C(=O)OCC)cc(-c3ccc(OC(F)F)cc3)nc21.
What is the InChIKey of ethyl 1-butyl-7-[4-(difluoromethoxy)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is ZWOFYGCTGNLJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O5/c1-3-5-10-26-17-16(18(27)25-21(26)29)14(19(28)30-4-2)11-15(24-17)12-6-8-13(9-7-12)31-20(22)23/h6-9,11,20H,3-5,10H2,1-2H3,(H,25,27,29).
What are the key properties of ethyl 1-butyl-7-[4-(difluoromethoxy)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
ethyl 1-butyl-7-[4-(difluoromethoxy)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 433.41 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-butyl-7-[4-(difluoromethoxy)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 2409116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).