[[[4-(4-methoxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid

C13H16N2O7P2 — CID 54674003

IUPAC[[[4-(4-methoxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid
SMILESCOc1ccc(-c2ccnc(NC(P(=O)(O)O)P(=O)(O)O)c2)cc1
InChIInChI=1S/C13H16N2O7P2/c1-22-11-4-2-9(3-5-11)10-6-7-14-12(8-10)15-13(23(16,17)18)24(19,20)21/h2-8,13H,1H3,(H,14,15)(H2,16,17,18)(H2,19,20,21)
InChIKeyPYQUPGVPAROEBN-UHFFFAOYSA-N
MW374.23 g/mol
LogP1.81
Rot. Bonds6

About [[[4-(4-methoxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid

[[[4-(4-methoxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid (PubChem CID 54674003) has the molecular formula C13H16N2O7P2 and a molecular weight of 374.23 g/mol. Its IUPAC name is [[[4-(4-methoxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[[4-(4-methoxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid
PubChem CID54674003
Molecular FormulaC13H16N2O7P2
Molecular Weight374.23 g/mol
Exact Mass374.04
IUPAC Name[[[4-(4-methoxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid
SMILESCOc1ccc(-c2ccnc(NC(P(=O)(O)O)P(=O)(O)O)c2)cc1
InChIInChI=1S/C13H16N2O7P2/c1-22-11-4-2-9(3-5-11)10-6-7-14-12(8-10)15-13(23(16,17)18)24(19,20)21/h2-8,13H,1H3,(H,14,15)(H2,16,17,18)(H2,19,20,21)
InChIKeyPYQUPGVPAROEBN-UHFFFAOYSA-N
XLogP1.81
TPSA149.21 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 51.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[[4-(4-methoxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[[4-(4-methoxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid (CID 54674003) is [[[4-(4-methoxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[[4-(4-methoxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[[4-(4-methoxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid is COc1ccc(-c2ccnc(NC(P(=O)(O)O)P(=O)(O)O)c2)cc1.
What is the InChIKey of [[[4-(4-methoxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid?
The InChIKey is PYQUPGVPAROEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O7P2/c1-22-11-4-2-9(3-5-11)10-6-7-14-12(8-10)15-13(23(16,17)18)24(19,20)21/h2-8,13H,1H3,(H,14,15)(H2,16,17,18)(H2,19,20,21).
What are the key properties of [[[4-(4-methoxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid?
[[[4-(4-methoxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid has a molecular weight of 374.23 g/mol, XLogP of 1.81, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[[4-(4-methoxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 54674003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).