1,3,7-triethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C13H17N3O4 — CID 50742578

IUPAC1,3,7-triethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCn1c(=O)c2cc(C(=O)O)n(CC)c2n(CC)c1=O
InChIInChI=1S/C13H17N3O4/c1-4-14-9(12(18)19)7-8-10(14)15(5-2)13(20)16(6-3)11(8)17/h7H,4-6H2,1-3H3,(H,18,19)
InChIKeyPYKDOPCVEZMUDE-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.72
Rot. Bonds4

About 1,3,7-triethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxylic acid

1,3,7-triethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 50742578) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1,3,7-triethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name1,3,7-triethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID50742578
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name1,3,7-triethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCn1c(=O)c2cc(C(=O)O)n(CC)c2n(CC)c1=O
InChIInChI=1S/C13H17N3O4/c1-4-14-9(12(18)19)7-8-10(14)15(5-2)13(20)16(6-3)11(8)17/h7H,4-6H2,1-3H3,(H,18,19)
InChIKeyPYKDOPCVEZMUDE-UHFFFAOYSA-N
XLogP0.72
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3,7-triethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 1,3,7-triethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 50742578) is 1,3,7-triethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 1,3,7-triethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 1,3,7-triethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxylic acid is CCn1c(=O)c2cc(C(=O)O)n(CC)c2n(CC)c1=O.
What is the InChIKey of 1,3,7-triethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is PYKDOPCVEZMUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-4-14-9(12(18)19)7-8-10(14)15(5-2)13(20)16(6-3)11(8)17/h7H,4-6H2,1-3H3,(H,18,19).
What are the key properties of 1,3,7-triethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
1,3,7-triethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-triethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 50742578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).