ethoxy-[(R)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phosphinic acid

C18H18N5O5P — CID 71547334

IUPACethoxy-[(R)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phosphinic acid
SMILESCCOP(=O)(O)[C@@H](NC(=O)c1cnc(-c2cccnn2)[nH]c1=O)c1ccccc1
InChIInChI=1S/C18H18N5O5P/c1-2-28-29(26,27)18(12-7-4-3-5-8-12)22-17(25)13-11-19-15(21-16(13)24)14-9-6-10-20-23-14/h3-11,18H,2H2,1H3,(H,22,25)(H,26,27)(H,19,21,24)/t18-/m1/s1
InChIKeyJHRXHMRNHBCYLP-GOSISDBHSA-N
MW415.35 g/mol
LogP1.88
Rot. Bonds7

About ethoxy-[(R)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phosphinic acid

ethoxy-[(R)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phosphinic acid (PubChem CID 71547334) has the molecular formula C18H18N5O5P and a molecular weight of 415.35 g/mol. Its IUPAC name is ethoxy-[(R)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phosphinic acid.

Molecular Properties

Compound Nameethoxy-[(R)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phosphinic acid
PubChem CID71547334
Molecular FormulaC18H18N5O5P
Molecular Weight415.35 g/mol
Exact Mass415.10
IUPAC Nameethoxy-[(R)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phosphinic acid
SMILESCCOP(=O)(O)[C@@H](NC(=O)c1cnc(-c2cccnn2)[nH]c1=O)c1ccccc1
InChIInChI=1S/C18H18N5O5P/c1-2-28-29(26,27)18(12-7-4-3-5-8-12)22-17(25)13-11-19-15(21-16(13)24)14-9-6-10-20-23-14/h3-11,18H,2H2,1H3,(H,22,25)(H,26,27)(H,19,21,24)/t18-/m1/s1
InChIKeyJHRXHMRNHBCYLP-GOSISDBHSA-N
XLogP1.88
TPSA147.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethoxy-[(R)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phosphinic acid?
The IUPAC name of ethoxy-[(R)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phosphinic acid (CID 71547334) is ethoxy-[(R)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phosphinic acid.
What is the SMILES notation for ethoxy-[(R)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phosphinic acid?
The canonical SMILES for ethoxy-[(R)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phosphinic acid is CCOP(=O)(O)[C@@H](NC(=O)c1cnc(-c2cccnn2)[nH]c1=O)c1ccccc1.
What is the InChIKey of ethoxy-[(R)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phosphinic acid?
The InChIKey is JHRXHMRNHBCYLP-GOSISDBHSA-N. The full InChI is InChI=1S/C18H18N5O5P/c1-2-28-29(26,27)18(12-7-4-3-5-8-12)22-17(25)13-11-19-15(21-16(13)24)14-9-6-10-20-23-14/h3-11,18H,2H2,1H3,(H,22,25)(H,26,27)(H,19,21,24)/t18-/m1/s1.
What are the key properties of ethoxy-[(R)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phosphinic acid?
ethoxy-[(R)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phosphinic acid has a molecular weight of 415.35 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[(R)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phosphinic acid is sourced from PubChem (CID 71547334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).