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

C18H19N3O5 — CID 11508721

IUPAC2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetic acid
SMILESCCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)cc21
InChIInChI=1S/C18H19N3O5/c1-3-8-21-14-9-13(19-16(14)17(24)20(2)18(21)25)11-4-6-12(7-5-11)26-10-15(22)23/h4-7,9,19H,3,8,10H2,1-2H3,(H,22,23)
InChIKeyBOAKPHNCXBGLGI-UHFFFAOYSA-N
MW357.37 g/mol
LogP1.57
Rot. Bonds6

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

2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetic acid (PubChem CID 11508721) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetic acid
PubChem CID11508721
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetic acid
SMILESCCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)cc21
InChIInChI=1S/C18H19N3O5/c1-3-8-21-14-9-13(19-16(14)17(24)20(2)18(21)25)11-4-6-12(7-5-11)26-10-15(22)23/h4-7,9,19H,3,8,10H2,1-2H3,(H,22,23)
InChIKeyBOAKPHNCXBGLGI-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

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

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Related Compounds

N-(2-hydroxyethyl)-2-(4-(1-methyl-2,4-dioxo-3-propyl-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy)acetamide
CID 44583036
6-(4-Methoxy-phenyl)-3-{3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propyl}-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 44399581
N-(4-bromophenyl)-2-(4-(7-hydroxy-2,4-dioxo-1,3-dipropyl-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy)acetamide
CID 44587956
6-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 9827315
4-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]benzoic acid
CID 9935943
methyl 4-{2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamido}benzoate
CID 9936467
2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-phenylacetamide
CID 10204847
N-benzyl-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
CID 11495410
N-(2,3-dihydro-1H-inden-1-yl)-2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
CID 11495984
2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-(4-methoxyphenyl)propanamide
CID 11497055
2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]-N-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]acetamide
CID 11498113
N-(6-methoxy-3-pyridinyl)-2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide
CID 11503616

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetic acid (CID 11508721) is 2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetic acid is CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)cc21.
What is the InChIKey of 2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetic acid?
The InChIKey is BOAKPHNCXBGLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-3-8-21-14-9-13(19-16(14)17(24)20(2)18(21)25)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-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetic acid?
2-[4-(3-methyl-2,4-dioxo-1-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-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetic acid is sourced from PubChem (CID 11508721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).