4-amino-1-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-6-(2-methoxyethoxy)-3H-imidazo[4,5-c]pyridin-2-one

C21H29N4O6P — CID 86667765

IUPAC4-amino-1-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-6-(2-methoxyethoxy)-3H-imidazo[4,5-c]pyridin-2-one
SMILESCCOP(=O)(Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(OCCOC)cc32)cc1)OCC
InChIInChI=1S/C21H29N4O6P/c1-4-30-32(27,31-5-2)14-16-8-6-15(7-9-16)13-25-17-12-18(29-11-10-28-3)23-20(22)19(17)24-21(25)26/h6-9,12H,4-5,10-11,13-14H2,1-3H3,(H2,22,23)(H,24,26)
InChIKeyWEKODAPTDULURF-UHFFFAOYSA-N
MW464.46 g/mol
LogP3.15
Rot. Bonds12

About 4-amino-1-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-6-(2-methoxyethoxy)-3H-imidazo[4,5-c]pyridin-2-one

4-amino-1-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-6-(2-methoxyethoxy)-3H-imidazo[4,5-c]pyridin-2-one (PubChem CID 86667765) has the molecular formula C21H29N4O6P and a molecular weight of 464.46 g/mol. Its IUPAC name is 4-amino-1-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-6-(2-methoxyethoxy)-3H-imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name4-amino-1-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-6-(2-methoxyethoxy)-3H-imidazo[4,5-c]pyridin-2-one
PubChem CID86667765
Molecular FormulaC21H29N4O6P
Molecular Weight464.46 g/mol
Exact Mass464.18
IUPAC Name4-amino-1-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-6-(2-methoxyethoxy)-3H-imidazo[4,5-c]pyridin-2-one
SMILESCCOP(=O)(Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(OCCOC)cc32)cc1)OCC
InChIInChI=1S/C21H29N4O6P/c1-4-30-32(27,31-5-2)14-16-8-6-15(7-9-16)13-25-17-12-18(29-11-10-28-3)23-20(22)19(17)24-21(25)26/h6-9,12H,4-5,10-11,13-14H2,1-3H3,(H2,22,23)(H,24,26)
InChIKeyWEKODAPTDULURF-UHFFFAOYSA-N
XLogP3.15
TPSA130.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-6-(2-methoxyethoxy)-3H-imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 4-amino-1-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-6-(2-methoxyethoxy)-3H-imidazo[4,5-c]pyridin-2-one (CID 86667765) is 4-amino-1-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-6-(2-methoxyethoxy)-3H-imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 4-amino-1-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-6-(2-methoxyethoxy)-3H-imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 4-amino-1-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-6-(2-methoxyethoxy)-3H-imidazo[4,5-c]pyridin-2-one is CCOP(=O)(Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(OCCOC)cc32)cc1)OCC.
What is the InChIKey of 4-amino-1-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-6-(2-methoxyethoxy)-3H-imidazo[4,5-c]pyridin-2-one?
The InChIKey is WEKODAPTDULURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N4O6P/c1-4-30-32(27,31-5-2)14-16-8-6-15(7-9-16)13-25-17-12-18(29-11-10-28-3)23-20(22)19(17)24-21(25)26/h6-9,12H,4-5,10-11,13-14H2,1-3H3,(H2,22,23)(H,24,26).
What are the key properties of 4-amino-1-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-6-(2-methoxyethoxy)-3H-imidazo[4,5-c]pyridin-2-one?
4-amino-1-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-6-(2-methoxyethoxy)-3H-imidazo[4,5-c]pyridin-2-one has a molecular weight of 464.46 g/mol, XLogP of 3.15, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[[4-(diethoxyphosphorylmethyl)phenyl]methyl]-6-(2-methoxyethoxy)-3H-imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 86667765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).