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

C18H19N3O5 — CID 11595592

IUPAC2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetic acid
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)cc2n(C)c1=O
InChIInChI=1S/C18H19N3O5/c1-3-8-21-17(24)16-14(20(2)18(21)25)9-13(19-16)11-4-6-12(7-5-11)26-10-15(22)23/h4-7,9,19H,3,8,10H2,1-2H3,(H,22,23)
InChIKeyXWQUKWVNGUKKSR-UHFFFAOYSA-N
MW357.37 g/mol
LogP1.57
Rot. Bonds6

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

2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetic acid (PubChem CID 11595592) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetic acid
PubChem CID11595592
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetic acid
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)cc2n(C)c1=O
InChIInChI=1S/C18H19N3O5/c1-3-8-21-17(24)16-14(20(2)18(21)25)9-13(19-16)11-4-6-12(7-5-11)26-10-15(22)23/h4-7,9,19H,3,8,10H2,1-2H3,(H,22,23)
InChIKeyXWQUKWVNGUKKSR-UHFFFAOYSA-N
XLogP1.57
TPSA106.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetic acid (CID 11595592) is 2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetic acid is CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)cc2n(C)c1=O.
What is the InChIKey of 2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetic acid?
The InChIKey is XWQUKWVNGUKKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-3-8-21-17(24)16-14(20(2)18(21)25)9-13(19-16)11-4-6-12(7-5-11)26-10-15(22)23/h4-7,9,19H,3,8,10H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetic acid?
2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetic acid has a molecular weight of 357.37 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetic acid is sourced from PubChem (CID 11595592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).