N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide

C15H17N7O6 — CID 22526543

IUPACN'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
SMILESCOCCCNc1ncnc(NNC(=O)c2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N7O6/c1-28-7-3-6-16-13-12(22(26)27)14(18-9-17-13)19-20-15(23)10-4-2-5-11(8-10)21(24)25/h2,4-5,8-9H,3,6-7H2,1H3,(H,20,23)(H2,16,17,18,19)
InChIKeyPCSWIGMHNYUXTG-UHFFFAOYSA-N
MW391.34 g/mol
LogP1.50
Rot. Bonds10

About N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide

N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (PubChem CID 22526543) has the molecular formula C15H17N7O6 and a molecular weight of 391.34 g/mol. Its IUPAC name is N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
PubChem CID22526543
Molecular FormulaC15H17N7O6
Molecular Weight391.34 g/mol
Exact Mass391.12
IUPAC NameN'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
SMILESCOCCCNc1ncnc(NNC(=O)c2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N7O6/c1-28-7-3-6-16-13-12(22(26)27)14(18-9-17-13)19-20-15(23)10-4-2-5-11(8-10)21(24)25/h2,4-5,8-9H,3,6-7H2,1H3,(H,20,23)(H2,16,17,18,19)
InChIKeyPCSWIGMHNYUXTG-UHFFFAOYSA-N
XLogP1.50
TPSA174.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide
CID 23489983
4-fluoro-N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22526537
4-methoxy-N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22526549
N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536013
N'-[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536028
N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22526553
3-chloro-N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494514
methyl 2-[[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22528811
N'-[6-(butylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 23486781
N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23482715
N-(3-methoxypropyl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 22526474
N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494500

Frequently Asked Questions

What is the IUPAC name of N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (CID 22526543) is N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is COCCCNc1ncnc(NNC(=O)c2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The InChIKey is PCSWIGMHNYUXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O6/c1-28-7-3-6-16-13-12(22(26)27)14(18-9-17-13)19-20-15(23)10-4-2-5-11(8-10)21(24)25/h2,4-5,8-9H,3,6-7H2,1H3,(H,20,23)(H2,16,17,18,19).
What are the key properties of N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide has a molecular weight of 391.34 g/mol, XLogP of 1.50, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is sourced from PubChem (CID 22526543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).