2-nitro-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide

C18H22N8O5 — CID 22526083

IUPAC2-nitro-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(NCCN2CCCCC2)c1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N8O5/c27-18(13-6-2-3-7-14(13)25(28)29)23-22-17-15(26(30)31)16(20-12-21-17)19-8-11-24-9-4-1-5-10-24/h2-3,6-7,12H,1,4-5,8-11H2,(H,23,27)(H2,19,20,21,22)
InChIKeyQXCUHWFOOIHBLU-UHFFFAOYSA-N
MW430.43 g/mol
LogP1.95
Rot. Bonds9

About 2-nitro-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide

2-nitro-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide (PubChem CID 22526083) has the molecular formula C18H22N8O5 and a molecular weight of 430.43 g/mol. Its IUPAC name is 2-nitro-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name2-nitro-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide
PubChem CID22526083
Molecular FormulaC18H22N8O5
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name2-nitro-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(NCCN2CCCCC2)c1[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N8O5/c27-18(13-6-2-3-7-14(13)25(28)29)23-22-17-15(26(30)31)16(20-12-21-17)19-8-11-24-9-4-1-5-10-24/h2-3,6-7,12H,1,4-5,8-11H2,(H,23,27)(H2,19,20,21,22)
InChIKeyQXCUHWFOOIHBLU-UHFFFAOYSA-N
XLogP1.95
TPSA168.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

2-methyl-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide
CID 22526079
2-methoxy-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide
CID 22526089
5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine
CID 11959076
2-methyl-N'-[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535258
4-N-cycloheptyl-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526142
4-N-[(2-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526145
4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526031
6-N-butyl-5-nitro-4-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 23486711
N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 22531933
N'-[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 22536657
N'-[6-(1,3-benzodioxol-5-ylmethylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 23481124
4-N-(3-bromophenyl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526114

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide?
The IUPAC name of 2-nitro-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide (CID 22526083) is 2-nitro-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 2-nitro-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 2-nitro-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(NCCN2CCCCC2)c1[N+](=O)[O-])c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide?
The InChIKey is QXCUHWFOOIHBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O5/c27-18(13-6-2-3-7-14(13)25(28)29)23-22-17-15(26(30)31)16(20-12-21-17)19-8-11-24-9-4-1-5-10-24/h2-3,6-7,12H,1,4-5,8-11H2,(H,23,27)(H2,19,20,21,22).
What are the key properties of 2-nitro-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide?
2-nitro-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide has a molecular weight of 430.43 g/mol, XLogP of 1.95, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N'-[5-nitro-6-(2-piperidin-1-ylethylamino)pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22526083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).