4-fluoro-N'-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]benzohydrazide

C14H13FN6O3 — CID 23487976

IUPAC4-fluoro-N'-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]benzohydrazide
SMILESC=CCNc1ncnc(NNC(=O)c2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H13FN6O3/c1-2-7-16-12-11(21(23)24)13(18-8-17-12)19-20-14(22)9-3-5-10(15)6-4-9/h2-6,8H,1,7H2,(H,20,22)(H2,16,17,18,19)
InChIKeyAYLLRDAKGFBCAM-UHFFFAOYSA-N
MW332.30 g/mol
LogP1.88
Rot. Bonds7

About 4-fluoro-N'-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]benzohydrazide

4-fluoro-N'-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]benzohydrazide (PubChem CID 23487976) has the molecular formula C14H13FN6O3 and a molecular weight of 332.30 g/mol. Its IUPAC name is 4-fluoro-N'-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name4-fluoro-N'-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]benzohydrazide
PubChem CID23487976
Molecular FormulaC14H13FN6O3
Molecular Weight332.30 g/mol
Exact Mass332.10
IUPAC Name4-fluoro-N'-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]benzohydrazide
SMILESC=CCNc1ncnc(NNC(=O)c2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H13FN6O3/c1-2-7-16-12-11(21(23)24)13(18-8-17-12)19-20-14(22)9-3-5-10(15)6-4-9/h2-6,8H,1,7H2,(H,20,22)(H2,16,17,18,19)
InChIKeyAYLLRDAKGFBCAM-UHFFFAOYSA-N
XLogP1.88
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535520
N'-[6-(benzylamino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
CID 23488172
4-fluoro-N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22526537
methyl 4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533720
N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22535552
3-chloro-N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536208
N,N-diethyl-4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 22527842
N-[4-[[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 23488015
4-chloro-N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22527698
N'-[6-(butylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 23486781
4-fluoro-N'-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535593
4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532964

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N'-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]benzohydrazide?
The IUPAC name of 4-fluoro-N'-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]benzohydrazide (CID 23487976) is 4-fluoro-N'-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 4-fluoro-N'-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 4-fluoro-N'-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]benzohydrazide is C=CCNc1ncnc(NNC(=O)c2ccc(F)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-N'-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]benzohydrazide?
The InChIKey is AYLLRDAKGFBCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN6O3/c1-2-7-16-12-11(21(23)24)13(18-8-17-12)19-20-14(22)9-3-5-10(15)6-4-9/h2-6,8H,1,7H2,(H,20,22)(H2,16,17,18,19).
What are the key properties of 4-fluoro-N'-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]benzohydrazide?
4-fluoro-N'-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]benzohydrazide has a molecular weight of 332.30 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N'-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 23487976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).