4-nitro-N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide

C20H19N7O5 — CID 23486576

IUPAC4-nitro-N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide
SMILESCC(C)c1ccc(Nc2ncnc(NNC(=O)c3ccc([N+](=O)[O-])cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H19N7O5/c1-12(2)13-3-7-15(8-4-13)23-18-17(27(31)32)19(22-11-21-18)24-25-20(28)14-5-9-16(10-6-14)26(29)30/h3-12H,1-2H3,(H,25,28)(H2,21,22,23,24)
InChIKeyVSBYPNMXCRFKMM-UHFFFAOYSA-N
MW437.42 g/mol
LogP3.92
Rot. Bonds8

About 4-nitro-N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide

4-nitro-N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide (PubChem CID 23486576) has the molecular formula C20H19N7O5 and a molecular weight of 437.42 g/mol. Its IUPAC name is 4-nitro-N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name4-nitro-N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide
PubChem CID23486576
Molecular FormulaC20H19N7O5
Molecular Weight437.42 g/mol
Exact Mass437.14
IUPAC Name4-nitro-N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide
SMILESCC(C)c1ccc(Nc2ncnc(NNC(=O)c3ccc([N+](=O)[O-])cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H19N7O5/c1-12(2)13-3-7-15(8-4-13)23-18-17(27(31)32)19(22-11-21-18)24-25-20(28)14-5-9-16(10-6-14)26(29)30/h3-12H,1-2H3,(H,25,28)(H2,21,22,23,24)
InChIKeyVSBYPNMXCRFKMM-UHFFFAOYSA-N
XLogP3.92
TPSA165.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide
CID 23486568
N'-[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22533079
1-[4-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 23486554
4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532964
N'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535520
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533609
N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22526827
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22533628
N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22526842
N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzohydrazide
CID 22531806
2-chloro-N'-[5-nitro-6-[2-(4-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535685
methyl 4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533720

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide?
The IUPAC name of 4-nitro-N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide (CID 23486576) is 4-nitro-N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 4-nitro-N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 4-nitro-N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide is CC(C)c1ccc(Nc2ncnc(NNC(=O)c3ccc([N+](=O)[O-])cc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide?
The InChIKey is VSBYPNMXCRFKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O5/c1-12(2)13-3-7-15(8-4-13)23-18-17(27(31)32)19(22-11-21-18)24-25-20(28)14-5-9-16(10-6-14)26(29)30/h3-12H,1-2H3,(H,25,28)(H2,21,22,23,24).
What are the key properties of 4-nitro-N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide?
4-nitro-N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide has a molecular weight of 437.42 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 23486576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).