2-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-6-fluorobenzohydrazide

C13H12ClFN4O3 — CID 2145322

IUPAC2-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-6-fluorobenzohydrazide
SMILESCn1c(NNC(=O)c2c(F)cccc2Cl)cc(=O)n(C)c1=O
InChIInChI=1S/C13H12ClFN4O3/c1-18-9(6-10(20)19(2)13(18)22)16-17-12(21)11-7(14)4-3-5-8(11)15/h3-6,16H,1-2H3,(H,17,21)
InChIKeyVYJRWMFPTZMBOB-UHFFFAOYSA-N
MW326.72 g/mol
LogP0.63
Rot. Bonds3

About 2-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-6-fluorobenzohydrazide

2-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-6-fluorobenzohydrazide (PubChem CID 2145322) has the molecular formula C13H12ClFN4O3 and a molecular weight of 326.72 g/mol. Its IUPAC name is 2-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-6-fluorobenzohydrazide.

Molecular Properties

Compound Name2-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-6-fluorobenzohydrazide
PubChem CID2145322
Molecular FormulaC13H12ClFN4O3
Molecular Weight326.72 g/mol
Exact Mass326.06
IUPAC Name2-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-6-fluorobenzohydrazide
SMILESCn1c(NNC(=O)c2c(F)cccc2Cl)cc(=O)n(C)c1=O
InChIInChI=1S/C13H12ClFN4O3/c1-18-9(6-10(20)19(2)13(18)22)16-17-12(21)11-7(14)4-3-5-8(11)15/h3-6,16H,1-2H3,(H,17,21)
InChIKeyVYJRWMFPTZMBOB-UHFFFAOYSA-N
XLogP0.63
TPSA85.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.72
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-fluorobenzamide
CID 49170067
5-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-methoxybenzohydrazide
CID 2145324
5-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-nitrobenzohydrazide
CID 43935383
2-chloro-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)-6-fluorobenzamide
CID 16841348
2-chloro-6-fluoro-N-[2-(3-methyl-2-oxobenzimidazol-1-yl)ethyl]benzamide
CID 110396297
2-chloro-N-(1-cyanopropyl)-6-fluorobenzamide
CID 61119070
2-chloro-6-fluoro-N-(1-methyl-5-oxopyrrolidin-3-yl)benzamide
CID 110736524
2-chloro-N-(cyanomethyl)-6-fluorobenzamide
CID 60894493
2-chloro-N-(4-cyano-1-methylpiperidin-4-yl)-6-fluorobenzamide
CID 61124140
2-chloro-6-fluoro-N-(1-methylpyrazol-3-yl)benzamide
CID 51228899
2-chloro-6-fluoro-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]benzamide
CID 110404522
2-chloro-6-fluoro-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119503921

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-6-fluorobenzohydrazide?
The IUPAC name of 2-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-6-fluorobenzohydrazide (CID 2145322) is 2-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-6-fluorobenzohydrazide.
What is the SMILES notation for 2-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-6-fluorobenzohydrazide?
The canonical SMILES for 2-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-6-fluorobenzohydrazide is Cn1c(NNC(=O)c2c(F)cccc2Cl)cc(=O)n(C)c1=O.
What is the InChIKey of 2-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-6-fluorobenzohydrazide?
The InChIKey is VYJRWMFPTZMBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN4O3/c1-18-9(6-10(20)19(2)13(18)22)16-17-12(21)11-7(14)4-3-5-8(11)15/h3-6,16H,1-2H3,(H,17,21).
What are the key properties of 2-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-6-fluorobenzohydrazide?
2-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-6-fluorobenzohydrazide has a molecular weight of 326.72 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-6-fluorobenzohydrazide is sourced from PubChem (CID 2145322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).