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

C24H24N4O5 — CID 58758728

IUPAC2-[4-[1-[(4-aminophenyl)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(Cc2ccc(N)cc2)c1=O
InChIInChI=1S/C24H24N4O5/c1-2-11-27-23(31)22-20(28(24(27)32)13-15-3-7-17(25)8-4-15)12-19(26-22)16-5-9-18(10-6-16)33-14-21(29)30/h3-10,12,26H,2,11,13-14,25H2,1H3,(H,29,30)
InChIKeyWITHLGGZVBRXOB-UHFFFAOYSA-N
MW448.48 g/mol
LogP2.66
Rot. Bonds8

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

2-[4-[1-[(4-aminophenyl)methyl]-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]acetic acid (PubChem CID 58758728) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-[4-[1-[(4-aminophenyl)methyl]-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[(4-aminophenyl)methyl]-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]acetic acid
PubChem CID58758728
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name2-[4-[1-[(4-aminophenyl)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(Cc2ccc(N)cc2)c1=O
InChIInChI=1S/C24H24N4O5/c1-2-11-27-23(31)22-20(28(24(27)32)13-15-3-7-17(25)8-4-15)12-19(26-22)16-5-9-18(10-6-16)33-14-21(29)30/h3-10,12,26H,2,11,13-14,25H2,1H3,(H,29,30)
InChIKeyWITHLGGZVBRXOB-UHFFFAOYSA-N
XLogP2.66
TPSA132.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(4-aminophenyl)methyl]-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[1-[(4-aminophenyl)methyl]-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]acetic acid (CID 58758728) is 2-[4-[1-[(4-aminophenyl)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-[(4-aminophenyl)methyl]-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[1-[(4-aminophenyl)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(Cc2ccc(N)cc2)c1=O.
What is the InChIKey of 2-[4-[1-[(4-aminophenyl)methyl]-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]acetic acid?
The InChIKey is WITHLGGZVBRXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-2-11-27-23(31)22-20(28(24(27)32)13-15-3-7-17(25)8-4-15)12-19(26-22)16-5-9-18(10-6-16)33-14-21(29)30/h3-10,12,26H,2,11,13-14,25H2,1H3,(H,29,30).
What are the key properties of 2-[4-[1-[(4-aminophenyl)methyl]-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]acetic acid?
2-[4-[1-[(4-aminophenyl)methyl]-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]acetic acid has a molecular weight of 448.48 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(4-aminophenyl)methyl]-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl]phenoxy]acetic acid is sourced from PubChem (CID 58758728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).