N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide

C20H20N6O4 — CID 22533505

IUPACN'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
SMILESCCOc1ccc(Nc2ncnc(NNC(=O)c3ccc(C)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H20N6O4/c1-3-30-16-10-8-15(9-11-16)23-18-17(26(28)29)19(22-12-21-18)24-25-20(27)14-6-4-13(2)5-7-14/h4-12H,3H2,1-2H3,(H,25,27)(H2,21,22,23,24)
InChIKeyUZQPKSLPHVOLSP-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.59
Rot. Bonds8

About N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide

N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide (PubChem CID 22533505) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
PubChem CID22533505
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC NameN'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
SMILESCCOc1ccc(Nc2ncnc(NNC(=O)c3ccc(C)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H20N6O4/c1-3-30-16-10-8-15(9-11-16)23-18-17(26(28)29)19(22-12-21-18)24-25-20(27)14-6-4-13(2)5-7-14/h4-12H,3H2,1-2H3,(H,25,27)(H2,21,22,23,24)
InChIKeyUZQPKSLPHVOLSP-UHFFFAOYSA-N
XLogP3.59
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.59
H-Bond Donors ≤ 53
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

ethyl 4-[[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528950
N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzohydrazide
CID 22531806
N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 22533507
2-chloro-N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533514
4-methyl-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535099
N-(4-ethoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22533536
4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532964
N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22535140
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533609
1-[4-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22532835
N'-[6-(4-butoxyanilino)-5-nitropyrimidin-4-yl]-4-chloro-3-nitrobenzohydrazide
CID 23495153
methyl 4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533720

Frequently Asked Questions

What is the IUPAC name of N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide?
The IUPAC name of N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide (CID 22533505) is N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide.
What is the SMILES notation for N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide?
The canonical SMILES for N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide is CCOc1ccc(Nc2ncnc(NNC(=O)c3ccc(C)cc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide?
The InChIKey is UZQPKSLPHVOLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4/c1-3-30-16-10-8-15(9-11-16)23-18-17(26(28)29)19(22-12-21-18)24-25-20(27)14-6-4-13(2)5-7-14/h4-12H,3H2,1-2H3,(H,25,27)(H2,21,22,23,24).
What are the key properties of N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide?
N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide has a molecular weight of 408.42 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(4-ethoxyanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide is sourced from PubChem (CID 22533505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).