ethane;5-[4-(2-methoxyethoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one

C18H23N3O3 — CID 142556166

IUPACethane;5-[4-(2-methoxyethoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCC.COCCOc1ccc(-n2cc(C)c3nc[nH]c(=O)c32)cc1
InChIInChI=1S/C16H17N3O3.C2H6/c1-11-9-19(15-14(11)17-10-18-16(15)20)12-3-5-13(6-4-12)22-8-7-21-2;1-2/h3-6,9-10H,7-8H2,1-2H3,(H,17,18,20);1-2H3
InChIKeyNXXVNBVUVODACQ-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.07
Rot. Bonds5

About ethane;5-[4-(2-methoxyethoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one

ethane;5-[4-(2-methoxyethoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 142556166) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethane;5-[4-(2-methoxyethoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Nameethane;5-[4-(2-methoxyethoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID142556166
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Nameethane;5-[4-(2-methoxyethoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCC.COCCOc1ccc(-n2cc(C)c3nc[nH]c(=O)c32)cc1
InChIInChI=1S/C16H17N3O3.C2H6/c1-11-9-19(15-14(11)17-10-18-16(15)20)12-3-5-13(6-4-12)22-8-7-21-2;1-2/h3-6,9-10H,7-8H2,1-2H3,(H,17,18,20);1-2H3
InChIKeyNXXVNBVUVODACQ-UHFFFAOYSA-N
XLogP3.07
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-7-(4-(benzyloxy)benzyl)-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one
CID 135464196
2-Amino-7-(3-benzyloxy-benzyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135492524
7-(3-Benzyloxy-benzyl)-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one
CID 135499983
[1,2,5]Thiadiazole-3-carboxylic acid (cyclohexylcarbamoyl-pyridin-4-yl-methyl)-(4-ethoxy-phenyl)-amide
CID 3200714
N-(4-methoxyphenyl)-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizine-5-carboxamide
CID 164619820
N-(4-methoxyphenyl)-2-(2-methyl-11-oxo-5,6,7,8,9,11-hexahydro-1H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-1-yl)acetamide
CID 91908722
5-(4-Methoxyphenyl)-4-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 171347504
2-(7-(4-fluorophenyl)-5-methyl-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-3-yl)-N-(3-methoxybenzyl)acetamide
CID 49663836
N-(4-Ethoxyphenyl)-2-(2-methyl-10-oxo-5,7,8,10-tetrahydropyrido[1,2-A]pyrrolo[3,2-D]pyrimidin-1(6H)-YL)acetamide
CID 91908655
N-(4-Methoxyphenyl)-2-(2-methyl-10-oxo-5,7,8,10-tetrahydropyrido[1,2-A]pyrrolo[3,2-D]pyrimidin-1(6H)-YL)acetamide
CID 91908664
(2S)-1-[4-[7-cyano-5-(4-methoxyphenyl)-4-oxopyrrolo[3,2-d]pyrimidin-3-yl]phenyl]pyrrolidine-2-carboxamide
CID 171345357
5-(4-Methoxyphenyl)-4-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 171348694

Frequently Asked Questions

What is the IUPAC name of ethane;5-[4-(2-methoxyethoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of ethane;5-[4-(2-methoxyethoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (CID 142556166) is ethane;5-[4-(2-methoxyethoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for ethane;5-[4-(2-methoxyethoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for ethane;5-[4-(2-methoxyethoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is CC.COCCOc1ccc(-n2cc(C)c3nc[nH]c(=O)c32)cc1.
What is the InChIKey of ethane;5-[4-(2-methoxyethoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is NXXVNBVUVODACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3.C2H6/c1-11-9-19(15-14(11)17-10-18-16(15)20)12-3-5-13(6-4-12)22-8-7-21-2;1-2/h3-6,9-10H,7-8H2,1-2H3,(H,17,18,20);1-2H3.
What are the key properties of ethane;5-[4-(2-methoxyethoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?
ethane;5-[4-(2-methoxyethoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 329.40 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[4-(2-methoxyethoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 142556166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).