N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide

C20H22N6O6 — CID 136636519

IUPACN-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCCc1c(C)nc(-n2nc(C)cc2NC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])[nH]c1=O
InChIInChI=1S/C20H22N6O6/c1-6-12-11(3)21-20(23-18(12)27)25-17(7-10(2)24-25)22-19(28)13-8-15(31-4)16(32-5)9-14(13)26(29)30/h7-9H,6H2,1-5H3,(H,22,28)(H,21,23,27)
InChIKeyBIPAUPGGIPMCGJ-UHFFFAOYSA-N
MW442.43 g/mol
LogP2.31
Rot. Bonds7

About N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide

N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 136636519) has the molecular formula C20H22N6O6 and a molecular weight of 442.43 g/mol. Its IUPAC name is N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide
PubChem CID136636519
Molecular FormulaC20H22N6O6
Molecular Weight442.43 g/mol
Exact Mass442.16
IUPAC NameN-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCCc1c(C)nc(-n2nc(C)cc2NC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])[nH]c1=O
InChIInChI=1S/C20H22N6O6/c1-6-12-11(3)21-20(23-18(12)27)25-17(7-10(2)24-25)22-19(28)13-8-15(31-4)16(32-5)9-14(13)26(29)30/h7-9H,6H2,1-5H3,(H,22,28)(H,21,23,27)
InChIKeyBIPAUPGGIPMCGJ-UHFFFAOYSA-N
XLogP2.31
TPSA154.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 136636820
N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-2,5-dimethylfuran-3-carboxamide
CID 136636542
ethyl N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]carbamate
CID 135551754
N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]propanamide
CID 135551621
(E)-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 135928105
N-[3-(furan-2-yl)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-5-yl]-4,5-dimethoxy-2-nitrobenzamide
CID 136606222
N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]cyclopentanecarboxamide
CID 135551631
N'-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 136641392
N-(3-ethoxypropyl)-N'-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]oxamide
CID 136641370
N-(2-benzyl-5-methylpyrazol-3-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55551943
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55519908
N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-4-morpholin-4-ylsulfonylbenzamide
CID 136636514

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide (CID 136636519) is N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide is CCc1c(C)nc(-n2nc(C)cc2NC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])[nH]c1=O.
What is the InChIKey of N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is BIPAUPGGIPMCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O6/c1-6-12-11(3)21-20(23-18(12)27)25-17(7-10(2)24-25)22-19(28)13-8-15(31-4)16(32-5)9-14(13)26(29)30/h7-9H,6H2,1-5H3,(H,22,28)(H,21,23,27).
What are the key properties of N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide?
N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 442.43 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 136636519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).