2-[4-[3-ethyl-1-(3-methoxypropyl)-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]acetic acid

C20H23N3O6 — CID 11531449

IUPAC2-[4-[3-ethyl-1-(3-methoxypropyl)-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]acetic acid
SMILESCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)cc2n(CCCOC)c1=O
InChIInChI=1S/C20H23N3O6/c1-3-22-19(26)18-16(23(20(22)27)9-4-10-28-2)11-15(21-18)13-5-7-14(8-6-13)29-12-17(24)25/h5-8,11,21H,3-4,9-10,12H2,1-2H3,(H,24,25)
InChIKeyJBGOGLZYEKBTKL-UHFFFAOYSA-N
MW401.42 g/mol
LogP1.68
Rot. Bonds9

About 2-[4-[3-ethyl-1-(3-methoxypropyl)-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]acetic acid

2-[4-[3-ethyl-1-(3-methoxypropyl)-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]acetic acid (PubChem CID 11531449) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is 2-[4-[3-ethyl-1-(3-methoxypropyl)-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-ethyl-1-(3-methoxypropyl)-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]acetic acid
PubChem CID11531449
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Name2-[4-[3-ethyl-1-(3-methoxypropyl)-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]acetic acid
SMILESCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)cc2n(CCCOC)c1=O
InChIInChI=1S/C20H23N3O6/c1-3-22-19(26)18-16(23(20(22)27)9-4-10-28-2)11-15(21-18)13-5-7-14(8-6-13)29-12-17(24)25/h5-8,11,21H,3-4,9-10,12H2,1-2H3,(H,24,25)
InChIKeyJBGOGLZYEKBTKL-UHFFFAOYSA-N
XLogP1.68
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-ethyl-1-(3-methoxypropyl)-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[3-ethyl-1-(3-methoxypropyl)-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]acetic acid (CID 11531449) is 2-[4-[3-ethyl-1-(3-methoxypropyl)-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-ethyl-1-(3-methoxypropyl)-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-ethyl-1-(3-methoxypropyl)-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]acetic acid is CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)cc2n(CCCOC)c1=O.
What is the InChIKey of 2-[4-[3-ethyl-1-(3-methoxypropyl)-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]acetic acid?
The InChIKey is JBGOGLZYEKBTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-3-22-19(26)18-16(23(20(22)27)9-4-10-28-2)11-15(21-18)13-5-7-14(8-6-13)29-12-17(24)25/h5-8,11,21H,3-4,9-10,12H2,1-2H3,(H,24,25).
What are the key properties of 2-[4-[3-ethyl-1-(3-methoxypropyl)-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]acetic acid?
2-[4-[3-ethyl-1-(3-methoxypropyl)-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]acetic acid has a molecular weight of 401.42 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-ethyl-1-(3-methoxypropyl)-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]acetic acid is sourced from PubChem (CID 11531449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).