methyl 2,4,7-trioxo-1-propan-2-yl-8H-pyrido[2,3-d]pyrimidine-5-carboxylate

C12H13N3O5 — CID 17229002

IUPACmethyl 2,4,7-trioxo-1-propan-2-yl-8H-pyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(=O)[nH]c2c1c(=O)[nH]c(=O)n2C(C)C
InChIInChI=1S/C12H13N3O5/c1-5(2)15-9-8(10(17)14-12(15)19)6(11(18)20-3)4-7(16)13-9/h4-5H,1-3H3,(H,13,16)(H,14,17,19)
InChIKeyOTNZYEYSQILKDF-UHFFFAOYSA-N
MW279.25 g/mol
LogP-0.25
Rot. Bonds2

About methyl 2,4,7-trioxo-1-propan-2-yl-8H-pyrido[2,3-d]pyrimidine-5-carboxylate

methyl 2,4,7-trioxo-1-propan-2-yl-8H-pyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 17229002) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is methyl 2,4,7-trioxo-1-propan-2-yl-8H-pyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2,4,7-trioxo-1-propan-2-yl-8H-pyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID17229002
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Namemethyl 2,4,7-trioxo-1-propan-2-yl-8H-pyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(=O)[nH]c2c1c(=O)[nH]c(=O)n2C(C)C
InChIInChI=1S/C12H13N3O5/c1-5(2)15-9-8(10(17)14-12(15)19)6(11(18)20-3)4-7(16)13-9/h4-5H,1-3H3,(H,13,16)(H,14,17,19)
InChIKeyOTNZYEYSQILKDF-UHFFFAOYSA-N
XLogP-0.25
TPSA114.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4,7-trioxo-1-propan-2-yl-8H-pyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2,4,7-trioxo-1-propan-2-yl-8H-pyrido[2,3-d]pyrimidine-5-carboxylate (CID 17229002) is methyl 2,4,7-trioxo-1-propan-2-yl-8H-pyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2,4,7-trioxo-1-propan-2-yl-8H-pyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2,4,7-trioxo-1-propan-2-yl-8H-pyrido[2,3-d]pyrimidine-5-carboxylate is COC(=O)c1cc(=O)[nH]c2c1c(=O)[nH]c(=O)n2C(C)C.
What is the InChIKey of methyl 2,4,7-trioxo-1-propan-2-yl-8H-pyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is OTNZYEYSQILKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c1-5(2)15-9-8(10(17)14-12(15)19)6(11(18)20-3)4-7(16)13-9/h4-5H,1-3H3,(H,13,16)(H,14,17,19).
What are the key properties of methyl 2,4,7-trioxo-1-propan-2-yl-8H-pyrido[2,3-d]pyrimidine-5-carboxylate?
methyl 2,4,7-trioxo-1-propan-2-yl-8H-pyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 279.25 g/mol, XLogP of -0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4,7-trioxo-1-propan-2-yl-8H-pyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 17229002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).