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

C19H20N6O4 — CID 31880510

IUPACN-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
SMILESCc1cc(C)nc(-n2nc(C)cc2NC(=O)COc2ccc([N+](=O)[O-])c(C)c2)n1
InChIInChI=1S/C19H20N6O4/c1-11-7-15(5-6-16(11)25(27)28)29-10-18(26)22-17-9-14(4)23-24(17)19-20-12(2)8-13(3)21-19/h5-9H,10H2,1-4H3,(H,22,26)
InChIKeyNVFJTQXJWXHYPW-UHFFFAOYSA-N
MW396.41 g/mol
LogP2.82
Rot. Bonds6

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

N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide (PubChem CID 31880510) has the molecular formula C19H20N6O4 and a molecular weight of 396.41 g/mol. Its IUPAC name is N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
PubChem CID31880510
Molecular FormulaC19H20N6O4
Molecular Weight396.41 g/mol
Exact Mass396.15
IUPAC NameN-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
SMILESCc1cc(C)nc(-n2nc(C)cc2NC(=O)COc2ccc([N+](=O)[O-])c(C)c2)n1
InChIInChI=1S/C19H20N6O4/c1-11-7-15(5-6-16(11)25(27)28)29-10-18(26)22-17-9-14(4)23-24(17)19-20-12(2)8-13(3)21-19/h5-9H,10H2,1-4H3,(H,22,26)
InChIKeyNVFJTQXJWXHYPW-UHFFFAOYSA-N
XLogP2.82
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 52.82
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

N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(2-nitrophenoxy)acetamide
CID 17416315
methyl 3-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
CID 55753266
2-(2-chloro-4-nitrophenoxy)-N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide
CID 16958959
2-(3-methyl-4-nitrophenoxy)acetohydrazide
CID 2063569
N-tert-butyl-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406792
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-(5-methyl-2-nitrophenoxy)acetamide
CID 41459403
2-(3-methyl-4-nitrophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 31880526
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 2970404
2-(2,3-dihydro-1H-inden-5-yloxy)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 55508067
2-(3-methyl-4-nitrophenoxy)-N-(4-propan-2-yloxyphenyl)acetamide
CID 1406826
N,N-diethyl-3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]benzamide
CID 8648051
N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406871

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide?
The IUPAC name of N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide (CID 31880510) is N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide?
The canonical SMILES for N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide is Cc1cc(C)nc(-n2nc(C)cc2NC(=O)COc2ccc([N+](=O)[O-])c(C)c2)n1.
What is the InChIKey of N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide?
The InChIKey is NVFJTQXJWXHYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4/c1-11-7-15(5-6-16(11)25(27)28)29-10-18(26)22-17-9-14(4)23-24(17)19-20-12(2)8-13(3)21-19/h5-9H,10H2,1-4H3,(H,22,26).
What are the key properties of N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide?
N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide has a molecular weight of 396.41 g/mol, XLogP of 2.82, 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-(3-methyl-4-nitrophenoxy)acetamide is sourced from PubChem (CID 31880510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).