methyl 3-benzyl-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxylate

C17H15N3O4 — CID 59926336

IUPACmethyl 3-benzyl-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1cc2c(=O)n(Cc3ccccc3)c(=O)n(C)c2cn1
InChIInChI=1S/C17H15N3O4/c1-19-14-9-18-13(16(22)24-2)8-12(14)15(21)20(17(19)23)10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
InChIKeyKHHFXJNXKUSIRD-UHFFFAOYSA-N
MW325.32 g/mol
LogP0.93
Rot. Bonds3

About methyl 3-benzyl-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxylate

methyl 3-benzyl-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxylate (PubChem CID 59926336) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is methyl 3-benzyl-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxylate
PubChem CID59926336
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Namemethyl 3-benzyl-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1cc2c(=O)n(Cc3ccccc3)c(=O)n(C)c2cn1
InChIInChI=1S/C17H15N3O4/c1-19-14-9-18-13(16(22)24-2)8-12(14)15(21)20(17(19)23)10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
InChIKeyKHHFXJNXKUSIRD-UHFFFAOYSA-N
XLogP0.93
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 3-benzyl-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxylate (CID 59926336) is methyl 3-benzyl-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 3-benzyl-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 3-benzyl-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxylate is COC(=O)c1cc2c(=O)n(Cc3ccccc3)c(=O)n(C)c2cn1.
What is the InChIKey of methyl 3-benzyl-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is KHHFXJNXKUSIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-19-14-9-18-13(16(22)24-2)8-12(14)15(21)20(17(19)23)10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3.
What are the key properties of methyl 3-benzyl-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxylate?
methyl 3-benzyl-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 325.32 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 59926336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).