methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]anilino]propanoylamino]propanoate

C19H19ClF4N4O5 — CID 67295719

IUPACmethyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]anilino]propanoylamino]propanoate
SMILESCOC(=O)CCNC(=O)C(C)Nc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C19H19ClF4N4O5/c1-9(17(31)25-5-4-16(30)33-3)26-12-7-13(11(21)6-10(12)20)28-15(29)8-14(19(22,23)24)27(2)18(28)32/h6-9,26H,4-5H2,1-3H3,(H,25,31)
InChIKeyARICQDAPAZQPCI-UHFFFAOYSA-N
MW494.83 g/mol
LogP1.83
Rot. Bonds7

About methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]anilino]propanoylamino]propanoate

methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]anilino]propanoylamino]propanoate (PubChem CID 67295719) has the molecular formula C19H19ClF4N4O5 and a molecular weight of 494.83 g/mol. Its IUPAC name is methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]anilino]propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]anilino]propanoylamino]propanoate
PubChem CID67295719
Molecular FormulaC19H19ClF4N4O5
Molecular Weight494.83 g/mol
Exact Mass494.10
IUPAC Namemethyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]anilino]propanoylamino]propanoate
SMILESCOC(=O)CCNC(=O)C(C)Nc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C19H19ClF4N4O5/c1-9(17(31)25-5-4-16(30)33-3)26-12-7-13(11(21)6-10(12)20)28-15(29)8-14(19(22,23)24)27(2)18(28)32/h6-9,26H,4-5H2,1-3H3,(H,25,31)
InChIKeyARICQDAPAZQPCI-UHFFFAOYSA-N
XLogP1.83
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.83
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-methylpropanoyl]amino]propanoate
CID 67297667
methyl 3-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-oxobutoxy]amino]propanoate
CID 87344183
ethyl N-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]carbamate
CID 18960425
methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoyl-methoxyamino]propanoate
CID 87344138
2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-propylbenzamide
CID 19832677
methyl 4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-3-methoxypent-2-enoate
CID 91362924
[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl] N-methylcarbamate
CID 54176892
2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propanamide
CID 70035592
methyl 2-[(Z)-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxypropanoate
CID 170732571
2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 158293375
methyl 4-bromo-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]butanoate
CID 11785664
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 methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]anilino]propanoylamino]propanoate?
The IUPAC name of methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]anilino]propanoylamino]propanoate (CID 67295719) is methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]anilino]propanoylamino]propanoate.
What is the SMILES notation for methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]anilino]propanoylamino]propanoate?
The canonical SMILES for methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]anilino]propanoylamino]propanoate is COC(=O)CCNC(=O)C(C)Nc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]anilino]propanoylamino]propanoate?
The InChIKey is ARICQDAPAZQPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF4N4O5/c1-9(17(31)25-5-4-16(30)33-3)26-12-7-13(11(21)6-10(12)20)28-15(29)8-14(19(22,23)24)27(2)18(28)32/h6-9,26H,4-5H2,1-3H3,(H,25,31).
What are the key properties of methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]anilino]propanoylamino]propanoate?
methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]anilino]propanoylamino]propanoate has a molecular weight of 494.83 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]anilino]propanoylamino]propanoate is sourced from PubChem (CID 67295719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).