N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide

C20H20N6O3 — CID 23495322

IUPACN'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
SMILESCc1cccc(Nc2ncnc(NNC(=O)Cc3ccccc3)c2[N+](=O)[O-])c1C
InChIInChI=1S/C20H20N6O3/c1-13-7-6-10-16(14(13)2)23-19-18(26(28)29)20(22-12-21-19)25-24-17(27)11-15-8-4-3-5-9-15/h3-10,12H,11H2,1-2H3,(H,24,27)(H2,21,22,23,25)
InChIKeyCDLBVUABIRVILY-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.43
Rot. Bonds7

About N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide

N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide (PubChem CID 23495322) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide.

Molecular Properties

Compound NameN'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
PubChem CID23495322
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC NameN'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
SMILESCc1cccc(Nc2ncnc(NNC(=O)Cc3ccccc3)c2[N+](=O)[O-])c1C
InChIInChI=1S/C20H20N6O3/c1-13-7-6-10-16(14(13)2)23-19-18(26(28)29)20(22-12-21-19)25-24-17(27)11-15-8-4-3-5-9-15/h3-10,12H,11H2,1-2H3,(H,24,27)(H2,21,22,23,25)
InChIKeyCDLBVUABIRVILY-UHFFFAOYSA-N
XLogP3.43
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22534348
2-bromo-N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23495307
4-N-(2,3-dimethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486904
N'-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22533947
N'-[6-(4-butylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23478550
methyl 2-[[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23495253
N'-[6-(diethylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23488780
N'-[6-(3-methoxyanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23482505
4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23483963
2-methyl-N'-[5-nitro-6-[2-[2-(4-nitrophenyl)acetyl]hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535274
4-N-(2,3-dimethylphenyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23495368
N'-[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22537046

Frequently Asked Questions

What is the IUPAC name of N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide?
The IUPAC name of N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide (CID 23495322) is N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide.
What is the SMILES notation for N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide?
The canonical SMILES for N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide is Cc1cccc(Nc2ncnc(NNC(=O)Cc3ccccc3)c2[N+](=O)[O-])c1C.
What is the InChIKey of N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide?
The InChIKey is CDLBVUABIRVILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3/c1-13-7-6-10-16(14(13)2)23-19-18(26(28)29)20(22-12-21-19)25-24-17(27)11-15-8-4-3-5-9-15/h3-10,12H,11H2,1-2H3,(H,24,27)(H2,21,22,23,25).
What are the key properties of N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide?
N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide has a molecular weight of 392.42 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide is sourced from PubChem (CID 23495322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).