N-(2-ethoxyphenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide

C26H28N4O4 — CID 53131687

IUPACN-(2-ethoxyphenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide
SMILESCCOc1ccccc1NC(=O)Cn1cc(-c2ccccc2)c2ncn(CCCOC)c(=O)c21
InChIInChI=1S/C26H28N4O4/c1-3-34-22-13-8-7-12-21(22)28-23(31)17-30-16-20(19-10-5-4-6-11-19)24-25(30)26(32)29(18-27-24)14-9-15-33-2/h4-8,10-13,16,18H,3,9,14-15,17H2,1-2H3,(H,28,31)
InChIKeyVGCANGUNQHADMP-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.94
Rot. Bonds10

About N-(2-ethoxyphenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide

N-(2-ethoxyphenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide (PubChem CID 53131687) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide
PubChem CID53131687
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC NameN-(2-ethoxyphenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide
SMILESCCOc1ccccc1NC(=O)Cn1cc(-c2ccccc2)c2ncn(CCCOC)c(=O)c21
InChIInChI=1S/C26H28N4O4/c1-3-34-22-13-8-7-12-21(22)28-23(31)17-30-16-20(19-10-5-4-6-11-19)24-25(30)26(32)29(18-27-24)14-9-15-33-2/h4-8,10-13,16,18H,3,9,14-15,17H2,1-2H3,(H,28,31)
InChIKeyVGCANGUNQHADMP-UHFFFAOYSA-N
XLogP3.94
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.94
H-Bond Donors ≤ 51
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 N-(2-ethoxyphenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide?
The IUPAC name of N-(2-ethoxyphenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide (CID 53131687) is N-(2-ethoxyphenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide?
The canonical SMILES for N-(2-ethoxyphenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide is CCOc1ccccc1NC(=O)Cn1cc(-c2ccccc2)c2ncn(CCCOC)c(=O)c21.
What is the InChIKey of N-(2-ethoxyphenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide?
The InChIKey is VGCANGUNQHADMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-3-34-22-13-8-7-12-21(22)28-23(31)17-30-16-20(19-10-5-4-6-11-19)24-25(30)26(32)29(18-27-24)14-9-15-33-2/h4-8,10-13,16,18H,3,9,14-15,17H2,1-2H3,(H,28,31).
What are the key properties of N-(2-ethoxyphenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide?
N-(2-ethoxyphenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide has a molecular weight of 460.53 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2-[3-(3-methoxypropyl)-4-oxo-7-phenylpyrrolo[3,2-d]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 53131687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).