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

C15H17N7O5 — CID 23486781

IUPACN'-[6-(butylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
SMILESCCCCNc1ncnc(NNC(=O)c2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N7O5/c1-2-3-8-16-13-12(22(26)27)14(18-9-17-13)19-20-15(23)10-4-6-11(7-5-10)21(24)25/h4-7,9H,2-3,8H2,1H3,(H,20,23)(H2,16,17,18,19)
InChIKeyABADXUHBGKJDHK-UHFFFAOYSA-N
MW375.35 g/mol
LogP2.26
Rot. Bonds9

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

N'-[6-(butylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide (PubChem CID 23486781) has the molecular formula C15H17N7O5 and a molecular weight of 375.35 g/mol. Its IUPAC name is N'-[6-(butylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[6-(butylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
PubChem CID23486781
Molecular FormulaC15H17N7O5
Molecular Weight375.35 g/mol
Exact Mass375.13
IUPAC NameN'-[6-(butylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
SMILESCCCCNc1ncnc(NNC(=O)c2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N7O5/c1-2-3-8-16-13-12(22(26)27)14(18-9-17-13)19-20-15(23)10-4-6-11(7-5-10)21(24)25/h4-7,9H,2-3,8H2,1H3,(H,20,23)(H2,16,17,18,19)
InChIKeyABADXUHBGKJDHK-UHFFFAOYSA-N
XLogP2.26
TPSA165.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494500
N'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535520
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
3-chloro-N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494514
N-hexadecyl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 23494443
N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22526543
N'-[5-nitro-6-(propylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide
CID 23487391
N'-[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22533079
2-chloro-N'-[5-nitro-6-[2-(4-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535685
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
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-(butylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide?
The IUPAC name of N'-[6-(butylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide (CID 23486781) is N'-[6-(butylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide.
What is the SMILES notation for N'-[6-(butylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide?
The canonical SMILES for N'-[6-(butylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide is CCCCNc1ncnc(NNC(=O)c2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-(butylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide?
The InChIKey is ABADXUHBGKJDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O5/c1-2-3-8-16-13-12(22(26)27)14(18-9-17-13)19-20-15(23)10-4-6-11(7-5-10)21(24)25/h4-7,9H,2-3,8H2,1H3,(H,20,23)(H2,16,17,18,19).
What are the key properties of N'-[6-(butylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide?
N'-[6-(butylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide has a molecular weight of 375.35 g/mol, XLogP of 2.26, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(butylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide is sourced from PubChem (CID 23486781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).