[3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate

C18H17ClFN3O5 — CID 159706816

IUPAC[3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate
SMILESCC(=O)OCC1(C)CC(c2cc(-n3c(=O)cc(C)[nH]c3=O)c(F)cc2Cl)=NO1
InChIInChI=1S/C18H17ClFN3O5/c1-9-4-16(25)23(17(26)21-9)15-5-11(12(19)6-13(15)20)14-7-18(3,28-22-14)8-27-10(2)24/h4-6H,7-8H2,1-3H3,(H,21,26)
InChIKeyFEQDZKONYDVBON-UHFFFAOYSA-N
MW409.80 g/mol
LogP2.07
Rot. Bonds4

About [3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate

[3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate (PubChem CID 159706816) has the molecular formula C18H17ClFN3O5 and a molecular weight of 409.80 g/mol. Its IUPAC name is [3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate.

Molecular Properties

Compound Name[3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate
PubChem CID159706816
Molecular FormulaC18H17ClFN3O5
Molecular Weight409.80 g/mol
Exact Mass409.08
IUPAC Name[3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate
SMILESCC(=O)OCC1(C)CC(c2cc(-n3c(=O)cc(C)[nH]c3=O)c(F)cc2Cl)=NO1
InChIInChI=1S/C18H17ClFN3O5/c1-9-4-16(25)23(17(26)21-9)15-5-11(12(19)6-13(15)20)14-7-18(3,28-22-14)8-27-10(2)24/h4-6H,7-8H2,1-3H3,(H,21,26)
InChIKeyFEQDZKONYDVBON-UHFFFAOYSA-N
XLogP2.07
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.80
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

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
ethyl 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 146323887
2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoic acid
CID 67910802
3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carbonyl chloride
CID 140893805
2-chloro-4-fluoro-5-nitrobenzaldehyde;(NE)-N-[(2-chloro-4-fluoro-5-nitrophenyl)methylidene]hydroxylamine;2-(dimethylamino)-4-(trifluoromethyl)-1,3-oxazin-6-one;ethyl (Z)-3-aminobut-2-enoate;ethyl 3-(5-amino-2-chloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 172930529
methyl 2-[2-(5-amino-2-chloro-4-fluorophenoxy)phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenoxy]phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-[(4,4,4-trifluoro-3,3-dihydroxybutanoyl)amino]phenoxy]phenoxy]acetate
CID 91548187
[2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenyl] ethaneperoxoate
CID 23160431
ethyl 3-[2-chloro-5-(5-chloro-3-pyridinyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 163378738
ethyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methane
CID 174637798
1-chloro-2-[4-chloro-5-[[3-(2,4-dichlorophenyl)-5-methyl-4H-1,2-oxazol-5-yl]methoxy]-2-fluorophenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 158262004
ethyl 3-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 163378678
ethyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 12993856

Frequently Asked Questions

What is the IUPAC name of [3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate?
The IUPAC name of [3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate (CID 159706816) is [3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate.
What is the SMILES notation for [3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate?
The canonical SMILES for [3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate is CC(=O)OCC1(C)CC(c2cc(-n3c(=O)cc(C)[nH]c3=O)c(F)cc2Cl)=NO1.
What is the InChIKey of [3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate?
The InChIKey is FEQDZKONYDVBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O5/c1-9-4-16(25)23(17(26)21-9)15-5-11(12(19)6-13(15)20)14-7-18(3,28-22-14)8-27-10(2)24/h4-6H,7-8H2,1-3H3,(H,21,26).
What are the key properties of [3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate?
[3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate has a molecular weight of 409.80 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate is sourced from PubChem (CID 159706816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).