[3-[[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphonic acid

C16H14N5O5P — CID 71548554

IUPAC[3-[[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphonic acid
SMILESO=C(NCc1cccc(P(=O)(O)O)c1)c1cnc(-c2cccnn2)[nH]c1=O
InChIInChI=1S/C16H14N5O5P/c22-15(18-8-10-3-1-4-11(7-10)27(24,25)26)12-9-17-14(20-16(12)23)13-5-2-6-19-21-13/h1-7,9H,8H2,(H,18,22)(H,17,20,23)(H2,24,25,26)
InChIKeyONKNKWXOGWDTQI-UHFFFAOYSA-N
MW387.29 g/mol
LogP-0.04
Rot. Bonds5

About [3-[[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphonic acid

[3-[[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphonic acid (PubChem CID 71548554) has the molecular formula C16H14N5O5P and a molecular weight of 387.29 g/mol. Its IUPAC name is [3-[[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphonic acid.

Molecular Properties

Compound Name[3-[[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphonic acid
PubChem CID71548554
Molecular FormulaC16H14N5O5P
Molecular Weight387.29 g/mol
Exact Mass387.07
IUPAC Name[3-[[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphonic acid
SMILESO=C(NCc1cccc(P(=O)(O)O)c1)c1cnc(-c2cccnn2)[nH]c1=O
InChIInChI=1S/C16H14N5O5P/c22-15(18-8-10-3-1-4-11(7-10)27(24,25)26)12-9-17-14(20-16(12)23)13-5-2-6-19-21-13/h1-7,9H,8H2,(H,18,22)(H,17,20,23)(H2,24,25,26)
InChIKeyONKNKWXOGWDTQI-UHFFFAOYSA-N
XLogP-0.04
TPSA158.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-oxo-N-[(3-pyrazol-1-ylphenyl)methyl]-2-pyridin-2-yl-1H-pyrimidine-5-carboxamide
CID 70770534
N-[[3-(difluoromethoxy)phenyl]methyl]-6-oxo-2-pyridin-3-yl-1H-pyrimidine-5-carboxamide
CID 72881111
N-(4-methylphenyl)sulfonyl-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide
CID 53494713
2-(4-chlorophenyl)-6-oxo-N-(pyridin-3-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 108786175
2-[[(carboxymethylamino)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]acetic acid
CID 135360359
3-amino-2-[(2-amino-1-carboxyethyl)-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]propanoic acid
CID 135360246
1-bromo-4-isocyanobenzene;2-(4-bromophenyl)propan-2-amine;N-[2-(4-bromophenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;N-[2-(4-diethoxyphosphorylphenyl)propan-2-yl]-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;bis([4-[2-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]propan-2-yl]phenyl]phosphonic acid)
CID 158927425
ethyl (2R)-2-[[[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]propanoate
CID 71537891
hydroxy-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-oxophosphanium
CID 71537024
N-[(4-fluorophenyl)methyl]-6-oxo-2-[5-(oxocarbamoyl)-2-pyridinyl]-1H-pyrimidine-5-carboxamide
CID 89149051
N-[(4-fluorophenyl)methyl]-2-oxo-6-pyridin-2-yl-1H-pyridine-3-carboxamide
CID 47074210
sodium;methyl 6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylate;N-(4-methylphenyl)sulfonyl-6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxamide;6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carboxylic acid;hydroxide
CID 159877216

Frequently Asked Questions

What is the IUPAC name of [3-[[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphonic acid?
The IUPAC name of [3-[[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphonic acid (CID 71548554) is [3-[[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphonic acid.
What is the SMILES notation for [3-[[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphonic acid?
The canonical SMILES for [3-[[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphonic acid is O=C(NCc1cccc(P(=O)(O)O)c1)c1cnc(-c2cccnn2)[nH]c1=O.
What is the InChIKey of [3-[[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphonic acid?
The InChIKey is ONKNKWXOGWDTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N5O5P/c22-15(18-8-10-3-1-4-11(7-10)27(24,25)26)12-9-17-14(20-16(12)23)13-5-2-6-19-21-13/h1-7,9H,8H2,(H,18,22)(H,17,20,23)(H2,24,25,26).
What are the key properties of [3-[[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphonic acid?
[3-[[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphonic acid has a molecular weight of 387.29 g/mol, XLogP of -0.04, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphonic acid is sourced from PubChem (CID 71548554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).