4-chloro-N'-[6-[ethyl(naphthalen-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide

C23H19ClN6O3 — CID 23484467

IUPAC4-chloro-N'-[6-[ethyl(naphthalen-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCCN(c1ncnc(NNC(=O)c2ccc(Cl)cc2)c1[N+](=O)[O-])c1cccc2ccccc12
InChIInChI=1S/C23H19ClN6O3/c1-2-29(19-9-5-7-15-6-3-4-8-18(15)19)22-20(30(32)33)21(25-14-26-22)27-28-23(31)16-10-12-17(24)13-11-16/h3-14H,2H2,1H3,(H,28,31)(H,25,26,27)
InChIKeyBJLPYYXHWNYUMC-UHFFFAOYSA-N
MW462.90 g/mol
LogP5.11
Rot. Bonds7

About 4-chloro-N'-[6-[ethyl(naphthalen-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide

4-chloro-N'-[6-[ethyl(naphthalen-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 23484467) has the molecular formula C23H19ClN6O3 and a molecular weight of 462.90 g/mol. Its IUPAC name is 4-chloro-N'-[6-[ethyl(naphthalen-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-[6-[ethyl(naphthalen-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID23484467
Molecular FormulaC23H19ClN6O3
Molecular Weight462.90 g/mol
Exact Mass462.12
IUPAC Name4-chloro-N'-[6-[ethyl(naphthalen-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCCN(c1ncnc(NNC(=O)c2ccc(Cl)cc2)c1[N+](=O)[O-])c1cccc2ccccc12
InChIInChI=1S/C23H19ClN6O3/c1-2-29(19-9-5-7-15-6-3-4-8-18(15)19)22-20(30(32)33)21(25-14-26-22)27-28-23(31)16-10-12-17(24)13-11-16/h3-14H,2H2,1H3,(H,28,31)(H,25,26,27)
InChIKeyBJLPYYXHWNYUMC-UHFFFAOYSA-N
XLogP5.11
TPSA113.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.90
LogP ≤ 55.11
H-Bond Donors ≤ 52
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

4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484351
4-N-ethyl-6-N-(2-ethylphenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23482579
N'-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 23478300
4-N-ethyl-6-N-(4-fluorophenyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484446
N'-[6-(diethylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23488754
N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 23477811
3-chloro-N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23477809
4-N-ethyl-6-N-(3-methyl-2-pyridinyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484408
4-N-ethyl-6-N-hexadecyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484392
4-N-ethyl-6-N-(3-methylbutyl)-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23484504
4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23478158
N'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22535357

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[6-[ethyl(naphthalen-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 4-chloro-N'-[6-[ethyl(naphthalen-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide (CID 23484467) is 4-chloro-N'-[6-[ethyl(naphthalen-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 4-chloro-N'-[6-[ethyl(naphthalen-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 4-chloro-N'-[6-[ethyl(naphthalen-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide is CCN(c1ncnc(NNC(=O)c2ccc(Cl)cc2)c1[N+](=O)[O-])c1cccc2ccccc12.
What is the InChIKey of 4-chloro-N'-[6-[ethyl(naphthalen-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is BJLPYYXHWNYUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O3/c1-2-29(19-9-5-7-15-6-3-4-8-18(15)19)22-20(30(32)33)21(25-14-26-22)27-28-23(31)16-10-12-17(24)13-11-16/h3-14H,2H2,1H3,(H,28,31)(H,25,26,27).
What are the key properties of 4-chloro-N'-[6-[ethyl(naphthalen-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?
4-chloro-N'-[6-[ethyl(naphthalen-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 462.90 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[6-[ethyl(naphthalen-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 23484467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).