3-chloro-N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide

C18H14ClFN6O3 — CID 22536208

IUPAC3-chloro-N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(NCc2ccc(F)cc2)c1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C18H14ClFN6O3/c19-13-3-1-2-12(8-13)18(27)25-24-17-15(26(28)29)16(22-10-23-17)21-9-11-4-6-14(20)7-5-11/h1-8,10H,9H2,(H,25,27)(H2,21,22,23,24)
InChIKeyJDOAGULGEFZHOH-UHFFFAOYSA-N
MW416.80 g/mol
LogP3.55
Rot. Bonds7

About 3-chloro-N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide

3-chloro-N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 22536208) has the molecular formula C18H14ClFN6O3 and a molecular weight of 416.80 g/mol. Its IUPAC name is 3-chloro-N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID22536208
Molecular FormulaC18H14ClFN6O3
Molecular Weight416.80 g/mol
Exact Mass416.08
IUPAC Name3-chloro-N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(NCc2ccc(F)cc2)c1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C18H14ClFN6O3/c19-13-3-1-2-12(8-13)18(27)25-24-17-15(26(28)29)16(22-10-23-17)21-9-11-4-6-14(20)7-5-11/h1-8,10H,9H2,(H,25,27)(H2,21,22,23,24)
InChIKeyJDOAGULGEFZHOH-UHFFFAOYSA-N
XLogP3.55
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.80
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

3-chloro-N'-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533304
N'-[6-(benzylamino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
CID 23488172
3-chloro-N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494514
N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22534909
N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22535440
N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22536188
3-chloro-N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23488377
N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22534911
3-chloro-N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22526838
N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22536219
3-chloro-N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533195
4-chloro-N'-[6-[(4-methoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494665

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 3-chloro-N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide (CID 22536208) is 3-chloro-N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 3-chloro-N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 3-chloro-N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(NCc2ccc(F)cc2)c1[N+](=O)[O-])c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is JDOAGULGEFZHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN6O3/c19-13-3-1-2-12(8-13)18(27)25-24-17-15(26(28)29)16(22-10-23-17)21-9-11-4-6-14(20)7-5-11/h1-8,10H,9H2,(H,25,27)(H2,21,22,23,24).
What are the key properties of 3-chloro-N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide?
3-chloro-N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 416.80 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22536208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).