benzyl 2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoate

C20H16ClFN2O4 — CID 23042374

IUPACbenzyl 2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoate
SMILESCc1cc(=O)n(-c2cc(C(=O)OCc3ccccc3)c(Cl)cc2F)c(=O)n1C
InChIInChI=1S/C20H16ClFN2O4/c1-12-8-18(25)24(20(27)23(12)2)17-9-14(15(21)10-16(17)22)19(26)28-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
InChIKeyXJRSVMPTQFXKEH-UHFFFAOYSA-N
MW402.81 g/mol
LogP2.99
Rot. Bonds4

About benzyl 2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoate

benzyl 2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoate (PubChem CID 23042374) has the molecular formula C20H16ClFN2O4 and a molecular weight of 402.81 g/mol. Its IUPAC name is benzyl 2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoate.

Molecular Properties

Compound Namebenzyl 2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoate
PubChem CID23042374
Molecular FormulaC20H16ClFN2O4
Molecular Weight402.81 g/mol
Exact Mass402.08
IUPAC Namebenzyl 2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoate
SMILESCc1cc(=O)n(-c2cc(C(=O)OCc3ccccc3)c(Cl)cc2F)c(=O)n1C
InChIInChI=1S/C20H16ClFN2O4/c1-12-8-18(25)24(20(27)23(12)2)17-9-14(15(21)10-16(17)22)19(26)28-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
InChIKeyXJRSVMPTQFXKEH-UHFFFAOYSA-N
XLogP2.99
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.81
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 12993856
benzyl 2-chloro-5-(dimethylcarbamoylamino)-4-fluorobenzoate
CID 67621988
3-[4-chloro-2-fluoro-5-[2-(2-oxopentoxy)phenoxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione
CID 159585740
ethyl 2-chloro-5-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)-4-fluorobenzoate
CID 13372494
ethyl 2-chloro-5-(1,3-dioxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-4-fluorobenzoate
CID 13372501
ethyl (5S)-3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 167685208
cyclopentyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 23042397
methyl 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoate
CID 18176012
3-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-1,6-dimethylpyrimidine-2,4-dione;ethane;methyl 2-[2-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]propanoate
CID 161217038
[3,5-bis(2,2,2-trifluoroethyl)phenyl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 150812769
2-methylpropyl 2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoate
CID 100933024
ethyl 2-chloro-5-[2-chloro-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorobenzoate
CID 21270749

Frequently Asked Questions

What is the IUPAC name of benzyl 2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoate?
The IUPAC name of benzyl 2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoate (CID 23042374) is benzyl 2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoate.
What is the SMILES notation for benzyl 2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoate?
The canonical SMILES for benzyl 2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoate is Cc1cc(=O)n(-c2cc(C(=O)OCc3ccccc3)c(Cl)cc2F)c(=O)n1C.
What is the InChIKey of benzyl 2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoate?
The InChIKey is XJRSVMPTQFXKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O4/c1-12-8-18(25)24(20(27)23(12)2)17-9-14(15(21)10-16(17)22)19(26)28-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3.
What are the key properties of benzyl 2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoate?
benzyl 2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoate has a molecular weight of 402.81 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoate is sourced from PubChem (CID 23042374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).