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

C18H15F2N3O5 — CID 2409057

IUPACethyl 7-[4-(difluoromethoxy)phenyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H15F2N3O5/c1-3-27-16(25)11-8-12(9-4-6-10(7-5-9)28-17(19)20)21-14-13(11)15(24)22-18(26)23(14)2/h4-8,17H,3H2,1-2H3,(H,22,24,26)
InChIKeyDJACJTDSDKPYKE-UHFFFAOYSA-N
MW391.33 g/mol
LogP2.07
Rot. Bonds5

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

ethyl 7-[4-(difluoromethoxy)phenyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 2409057) has the molecular formula C18H15F2N3O5 and a molecular weight of 391.33 g/mol. Its IUPAC name is ethyl 7-[4-(difluoromethoxy)phenyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-[4-(difluoromethoxy)phenyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID2409057
Molecular FormulaC18H15F2N3O5
Molecular Weight391.33 g/mol
Exact Mass391.10
IUPAC Nameethyl 7-[4-(difluoromethoxy)phenyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H15F2N3O5/c1-3-27-16(25)11-8-12(9-4-6-10(7-5-9)28-17(19)20)21-14-13(11)15(24)22-18(26)23(14)2/h4-8,17H,3H2,1-2H3,(H,22,24,26)
InChIKeyDJACJTDSDKPYKE-UHFFFAOYSA-N
XLogP2.07
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-(difluoromethoxy)phenyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 7-[4-(difluoromethoxy)phenyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate (CID 2409057) is ethyl 7-[4-(difluoromethoxy)phenyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 7-[4-(difluoromethoxy)phenyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 7-[4-(difluoromethoxy)phenyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of ethyl 7-[4-(difluoromethoxy)phenyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is DJACJTDSDKPYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O5/c1-3-27-16(25)11-8-12(9-4-6-10(7-5-9)28-17(19)20)21-14-13(11)15(24)22-18(26)23(14)2/h4-8,17H,3H2,1-2H3,(H,22,24,26).
What are the key properties of ethyl 7-[4-(difluoromethoxy)phenyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
ethyl 7-[4-(difluoromethoxy)phenyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 391.33 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-(difluoromethoxy)phenyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 2409057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).