N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide

C19H16ClN7O7 — CID 22535718

IUPACN'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
SMILESCOc1cc(OC)c(Nc2ncnc(NNC(=O)c3ccc([N+](=O)[O-])cc3)c2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H16ClN7O7/c1-33-14-8-15(34-2)13(7-12(14)20)23-17-16(27(31)32)18(22-9-21-17)24-25-19(28)10-3-5-11(6-4-10)26(29)30/h3-9H,1-2H3,(H,25,28)(H2,21,22,23,24)
InChIKeyKKGXAKXKKDJGCN-UHFFFAOYSA-N
MW489.83 g/mol
LogP3.46
Rot. Bonds9

About N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide

N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide (PubChem CID 22535718) has the molecular formula C19H16ClN7O7 and a molecular weight of 489.83 g/mol. Its IUPAC name is N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
PubChem CID22535718
Molecular FormulaC19H16ClN7O7
Molecular Weight489.83 g/mol
Exact Mass489.08
IUPAC NameN'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
SMILESCOc1cc(OC)c(Nc2ncnc(NNC(=O)c3ccc([N+](=O)[O-])cc3)c2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H16ClN7O7/c1-33-14-8-15(34-2)13(7-12(14)20)23-17-16(27(31)32)18(22-9-21-17)24-25-19(28)10-3-5-11(6-4-10)26(29)30/h3-9H,1-2H3,(H,25,28)(H2,21,22,23,24)
InChIKeyKKGXAKXKKDJGCN-UHFFFAOYSA-N
XLogP3.46
TPSA183.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.83
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-bromo-N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535472
N'-[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22534141
2-chloro-N'-[5-nitro-6-[2-(4-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535685
N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22530950
3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23484692
N'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22535357
N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22530804
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484937
N'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535520
4-chloro-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536245
N'-[6-(2-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532046
4-nitro-N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide
CID 23486576

Frequently Asked Questions

What is the IUPAC name of N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide?
The IUPAC name of N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide (CID 22535718) is N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide.
What is the SMILES notation for N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide?
The canonical SMILES for N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide is COc1cc(OC)c(Nc2ncnc(NNC(=O)c3ccc([N+](=O)[O-])cc3)c2[N+](=O)[O-])cc1Cl.
What is the InChIKey of N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide?
The InChIKey is KKGXAKXKKDJGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN7O7/c1-33-14-8-15(34-2)13(7-12(14)20)23-17-16(27(31)32)18(22-9-21-17)24-25-19(28)10-3-5-11(6-4-10)26(29)30/h3-9H,1-2H3,(H,25,28)(H2,21,22,23,24).
What are the key properties of N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide?
N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide has a molecular weight of 489.83 g/mol, XLogP of 3.46, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide is sourced from PubChem (CID 22535718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).