N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(2-nitrophenoxy)acetamide

C18H18N6O4 — CID 17416315

IUPACN-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(2-nitrophenoxy)acetamide
SMILESCc1cc(C)nc(-n2nc(C)cc2NC(=O)COc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C18H18N6O4/c1-11-8-12(2)20-18(19-11)23-16(9-13(3)22-23)21-17(25)10-28-15-7-5-4-6-14(15)24(26)27/h4-9H,10H2,1-3H3,(H,21,25)
InChIKeyKCSGKSWJBSFNGG-UHFFFAOYSA-N
MW382.38 g/mol
LogP2.51
Rot. Bonds6

About N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(2-nitrophenoxy)acetamide

N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(2-nitrophenoxy)acetamide (PubChem CID 17416315) has the molecular formula C18H18N6O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(2-nitrophenoxy)acetamide
PubChem CID17416315
Molecular FormulaC18H18N6O4
Molecular Weight382.38 g/mol
Exact Mass382.14
IUPAC NameN-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(2-nitrophenoxy)acetamide
SMILESCc1cc(C)nc(-n2nc(C)cc2NC(=O)COc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C18H18N6O4/c1-11-8-12(2)20-18(19-11)23-16(9-13(3)22-23)21-17(25)10-28-15-7-5-4-6-14(15)24(26)27/h4-9H,10H2,1-3H3,(H,21,25)
InChIKeyKCSGKSWJBSFNGG-UHFFFAOYSA-N
XLogP2.51
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

methyl 3-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
CID 55753266
N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 31880510
2-(2-chloro-4-nitrophenoxy)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide
CID 16958959
N-(2,5-dimethylpyrazol-3-yl)-2-(2-methyl-3-nitrophenoxy)acetamide
CID 47058598
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-(5-methyl-2-nitrophenoxy)acetamide
CID 41459403
N-[3-(2-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]-2-(2-nitrophenoxy)acetamide
CID 112833460
methyl 3-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
CID 55753214
methyl 3-chloro-4-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]benzoate
CID 55578352
N-(4-methyl-1,3-thiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 2088036
N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide
CID 55528814
N-(5-methyl-2-pyridinyl)-2-(2-nitrophenoxy)acetamide
CID 2319869
N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-3,3-diphenylpropanamide
CID 2359697

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(2-nitrophenoxy)acetamide (CID 17416315) is N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(2-nitrophenoxy)acetamide is Cc1cc(C)nc(-n2nc(C)cc2NC(=O)COc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(2-nitrophenoxy)acetamide?
The InChIKey is KCSGKSWJBSFNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4/c1-11-8-12(2)20-18(19-11)23-16(9-13(3)22-23)21-17(25)10-28-15-7-5-4-6-14(15)24(26)27/h4-9H,10H2,1-3H3,(H,21,25).
What are the key properties of N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(2-nitrophenoxy)acetamide?
N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(2-nitrophenoxy)acetamide has a molecular weight of 382.38 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 17416315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).