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

C18H17N3O4 — CID 167981393

IUPAC1-phenylpropyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCC(OC(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C)c1ccccc1
InChIInChI=1S/C18H17N3O4/c1-3-14(11-7-5-4-6-8-11)25-17(23)12-9-13-15(19-10-12)21(2)18(24)20-16(13)22/h4-10,14H,3H2,1-2H3,(H,20,22,24)
InChIKeyHFFOJFWINFGGHR-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.93
Rot. Bonds4

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

1-phenylpropyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 167981393) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1-phenylpropyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name1-phenylpropyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID167981393
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name1-phenylpropyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCC(OC(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C)c1ccccc1
InChIInChI=1S/C18H17N3O4/c1-3-14(11-7-5-4-6-8-11)25-17(23)12-9-13-15(19-10-12)21(2)18(24)20-16(13)22/h4-10,14H,3H2,1-2H3,(H,20,22,24)
InChIKeyHFFOJFWINFGGHR-UHFFFAOYSA-N
XLogP1.93
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-phenylpropyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 1-phenylpropyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate (CID 167981393) is 1-phenylpropyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 1-phenylpropyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 1-phenylpropyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate is CCC(OC(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C)c1ccccc1.
What is the InChIKey of 1-phenylpropyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is HFFOJFWINFGGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-3-14(11-7-5-4-6-8-11)25-17(23)12-9-13-15(19-10-12)21(2)18(24)20-16(13)22/h4-10,14H,3H2,1-2H3,(H,20,22,24).
What are the key properties of 1-phenylpropyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate?
1-phenylpropyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpropyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 167981393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).