N-[2-[[methyl(phenyl)phosphoryl]oxymethyl]phenyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide

C22H20N5O4P — CID 89464338

IUPACN-[2-[[methyl(phenyl)phosphoryl]oxymethyl]phenyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide
SMILESC[P@@](=O)(OCc1ccccc1NC(=O)c1cnc(-n2cccn2)[nH]c1=O)c1ccccc1
InChIInChI=1S/C22H20N5O4P/c1-32(30,17-9-3-2-4-10-17)31-15-16-8-5-6-11-19(16)25-20(28)18-14-23-22(26-21(18)29)27-13-7-12-24-27/h2-14H,15H2,1H3,(H,25,28)(H,23,26,29)/t32-/m1/s1
InChIKeyXVBPHNSLMRXDRY-JGCGQSQUSA-N
MW449.41 g/mol
LogP2.96
Rot. Bonds7

About N-[2-[[methyl(phenyl)phosphoryl]oxymethyl]phenyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide

N-[2-[[methyl(phenyl)phosphoryl]oxymethyl]phenyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide (PubChem CID 89464338) has the molecular formula C22H20N5O4P and a molecular weight of 449.41 g/mol. Its IUPAC name is N-[2-[[methyl(phenyl)phosphoryl]oxymethyl]phenyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[methyl(phenyl)phosphoryl]oxymethyl]phenyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide
PubChem CID89464338
Molecular FormulaC22H20N5O4P
Molecular Weight449.41 g/mol
Exact Mass449.13
IUPAC NameN-[2-[[methyl(phenyl)phosphoryl]oxymethyl]phenyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide
SMILESC[P@@](=O)(OCc1ccccc1NC(=O)c1cnc(-n2cccn2)[nH]c1=O)c1ccccc1
InChIInChI=1S/C22H20N5O4P/c1-32(30,17-9-3-2-4-10-17)31-15-16-8-5-6-11-19(16)25-20(28)18-14-23-22(26-21(18)29)27-13-7-12-24-27/h2-14H,15H2,1H3,(H,25,28)(H,23,26,29)/t32-/m1/s1
InChIKeyXVBPHNSLMRXDRY-JGCGQSQUSA-N
XLogP2.96
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
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 N-[2-[[methyl(phenyl)phosphoryl]oxymethyl]phenyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[2-[[methyl(phenyl)phosphoryl]oxymethyl]phenyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide (CID 89464338) is N-[2-[[methyl(phenyl)phosphoryl]oxymethyl]phenyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-[[methyl(phenyl)phosphoryl]oxymethyl]phenyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-[[methyl(phenyl)phosphoryl]oxymethyl]phenyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide is C[P@@](=O)(OCc1ccccc1NC(=O)c1cnc(-n2cccn2)[nH]c1=O)c1ccccc1.
What is the InChIKey of N-[2-[[methyl(phenyl)phosphoryl]oxymethyl]phenyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide?
The InChIKey is XVBPHNSLMRXDRY-JGCGQSQUSA-N. The full InChI is InChI=1S/C22H20N5O4P/c1-32(30,17-9-3-2-4-10-17)31-15-16-8-5-6-11-19(16)25-20(28)18-14-23-22(26-21(18)29)27-13-7-12-24-27/h2-14H,15H2,1H3,(H,25,28)(H,23,26,29)/t32-/m1/s1.
What are the key properties of N-[2-[[methyl(phenyl)phosphoryl]oxymethyl]phenyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide?
N-[2-[[methyl(phenyl)phosphoryl]oxymethyl]phenyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide has a molecular weight of 449.41 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[methyl(phenyl)phosphoryl]oxymethyl]phenyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 89464338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).