3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide

C18H14Cl2N6O4 — CID 23484692

IUPAC3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCOc1ccc(Cl)cc1Nc1ncnc(NNC(=O)c2cccc(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H14Cl2N6O4/c1-30-14-6-5-12(20)8-13(14)23-16-15(26(28)29)17(22-9-21-16)24-25-18(27)10-3-2-4-11(19)7-10/h2-9H,1H3,(H,25,27)(H2,21,22,23,24)
InChIKeyGOJCEKKUWLXXFO-UHFFFAOYSA-N
MW449.25 g/mol
LogP4.20
Rot. Bonds7

About 3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide

3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 23484692) has the molecular formula C18H14Cl2N6O4 and a molecular weight of 449.25 g/mol. Its IUPAC name is 3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID23484692
Molecular FormulaC18H14Cl2N6O4
Molecular Weight449.25 g/mol
Exact Mass448.05
IUPAC Name3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCOc1ccc(Cl)cc1Nc1ncnc(NNC(=O)c2cccc(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H14Cl2N6O4/c1-30-14-6-5-12(20)8-13(14)23-16-15(26(28)29)17(22-9-21-16)24-25-18(27)10-3-2-4-11(19)7-10/h2-9H,1H3,(H,25,27)(H2,21,22,23,24)
InChIKeyGOJCEKKUWLXXFO-UHFFFAOYSA-N
XLogP4.20
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.25
LogP ≤ 54.20
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

N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22530803
N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22536188
N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22535440
4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23484648
3-chloro-N'-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533304
3-chloro-N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533195
3-chloro-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479018
N'-[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22534141
N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22530804
3-chloro-N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22526838
N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22536219
N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535718

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide (CID 23484692) is 3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide is COc1ccc(Cl)cc1Nc1ncnc(NNC(=O)c2cccc(Cl)c2)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is GOJCEKKUWLXXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N6O4/c1-30-14-6-5-12(20)8-13(14)23-16-15(26(28)29)17(22-9-21-16)24-25-18(27)10-3-2-4-11(19)7-10/h2-9H,1H3,(H,25,27)(H2,21,22,23,24).
What are the key properties of 3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 449.25 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 23484692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).