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

C15H17FN6O4 — CID 22526537

IUPAC4-fluoro-N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCOCCCNc1ncnc(NNC(=O)c2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17FN6O4/c1-26-8-2-7-17-13-12(22(24)25)14(19-9-18-13)20-21-15(23)10-3-5-11(16)6-4-10/h3-6,9H,2,7-8H2,1H3,(H,21,23)(H2,17,18,19,20)
InChIKeyUSRAQPHAPRAKNB-UHFFFAOYSA-N
MW364.34 g/mol
LogP1.73
Rot. Bonds9

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

4-fluoro-N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 22526537) has the molecular formula C15H17FN6O4 and a molecular weight of 364.34 g/mol. Its IUPAC name is 4-fluoro-N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name4-fluoro-N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID22526537
Molecular FormulaC15H17FN6O4
Molecular Weight364.34 g/mol
Exact Mass364.13
IUPAC Name4-fluoro-N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCOCCCNc1ncnc(NNC(=O)c2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17FN6O4/c1-26-8-2-7-17-13-12(22(24)25)14(19-9-18-13)20-21-15(23)10-3-5-11(16)6-4-10/h3-6,9H,2,7-8H2,1H3,(H,21,23)(H2,17,18,19,20)
InChIKeyUSRAQPHAPRAKNB-UHFFFAOYSA-N
XLogP1.73
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.34
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

4-methoxy-N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22526549
N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22526543
N'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535520
4-fluoro-N'-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]benzohydrazide
CID 23487976
N'-[6-(butylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 23486781
N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22526553
N'-[6-(benzylamino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
CID 23488172
methyl 4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533720
4-fluoro-N'-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535593
N'-[5-amino-6-(2-methoxyethylamino)pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 19150448
N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494500
N-(3-methoxypropyl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 22526474

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 4-fluoro-N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]benzohydrazide (CID 22526537) is 4-fluoro-N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 4-fluoro-N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 4-fluoro-N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]benzohydrazide is COCCCNc1ncnc(NNC(=O)c2ccc(F)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is USRAQPHAPRAKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN6O4/c1-26-8-2-7-17-13-12(22(24)25)14(19-9-18-13)20-21-15(23)10-3-5-11(16)6-4-10/h3-6,9H,2,7-8H2,1H3,(H,21,23)(H2,17,18,19,20).
What are the key properties of 4-fluoro-N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
4-fluoro-N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 364.34 g/mol, XLogP of 1.73, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22526537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).