N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide

C20H24N5O6P — CID 71537025

IUPACN-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide
SMILESCCOP(=O)(OCC)C(NC(=O)c1cnc(-n2cccn2)[nH]c1=O)c1ccc(OC)cc1
InChIInChI=1S/C20H24N5O6P/c1-4-30-32(28,31-5-2)19(14-7-9-15(29-3)10-8-14)23-17(26)16-13-21-20(24-18(16)27)25-12-6-11-22-25/h6-13,19H,4-5H2,1-3H3,(H,23,26)(H,21,24,27)
InChIKeyWOSGQRLHKXEWEX-UHFFFAOYSA-N
MW461.42 g/mol
LogP2.66
Rot. Bonds10

About N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide

N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide (PubChem CID 71537025) has the molecular formula C20H24N5O6P and a molecular weight of 461.42 g/mol. Its IUPAC name is N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide
PubChem CID71537025
Molecular FormulaC20H24N5O6P
Molecular Weight461.42 g/mol
Exact Mass461.15
IUPAC NameN-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide
SMILESCCOP(=O)(OCC)C(NC(=O)c1cnc(-n2cccn2)[nH]c1=O)c1ccc(OC)cc1
InChIInChI=1S/C20H24N5O6P/c1-4-30-32(28,31-5-2)19(14-7-9-15(29-3)10-8-14)23-17(26)16-13-21-20(24-18(16)27)25-12-6-11-22-25/h6-13,19H,4-5H2,1-3H3,(H,23,26)(H,21,24,27)
InChIKeyWOSGQRLHKXEWEX-UHFFFAOYSA-N
XLogP2.66
TPSA137.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl-[4-[(S)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenyl]phosphinic acid;sulfane
CID 160962027
(S)-[3-[ethoxy(methyl)phosphoryl]phenyl]-phenylmethanamine;N-[(S)-[3-[ethoxy(methyl)phosphoryl]phenyl]-phenylmethyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide;methyl-[3-[(S)-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phenyl]phosphinic acid;sulfane;hydrochloride
CID 159217426
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide
CID 56969549
N-[[4-[ethoxy(methyl)phosphoryl]phenyl]-(4-fluorophenyl)methyl]-2-(4-fluoropyrazol-1-yl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 89463570
N-[bis(4-methoxyphenyl)methyl]-6-oxo-2-(phenylmethoxymethyl)-1H-pyrimidine-5-carboxamide
CID 89463204
N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 72879148
N-[2-[[methyl(phenyl)phosphoryl]oxymethyl]phenyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide
CID 89464338
3-[[5-[bis(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
CID 121272870
[3-[(R)-cyclohexyl-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid
CID 71548461
5-N-[bis(4-methoxyphenyl)methyl]-6-oxo-2-N-(2-oxoethyl)-1H-pyrimidine-2,5-dicarboxamide
CID 129057687
3-[[5-[[(6-ethyl-3-pyridinyl)-(4-methoxyphenyl)methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
CID 121277677
N-benzhydryl-2-(3-diethoxyphosphorylpropanoyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 159834093

Frequently Asked Questions

What is the IUPAC name of N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide (CID 71537025) is N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide is CCOP(=O)(OCC)C(NC(=O)c1cnc(-n2cccn2)[nH]c1=O)c1ccc(OC)cc1.
What is the InChIKey of N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide?
The InChIKey is WOSGQRLHKXEWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N5O6P/c1-4-30-32(28,31-5-2)19(14-7-9-15(29-3)10-8-14)23-17(26)16-13-21-20(24-18(16)27)25-12-6-11-22-25/h6-13,19H,4-5H2,1-3H3,(H,23,26)(H,21,24,27).
What are the key properties of N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide?
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide has a molecular weight of 461.42 g/mol, XLogP of 2.66, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 71537025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).