(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-amino-4-fluorobenzoate

C14H14FN3O4 — CID 46687411

IUPAC(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-amino-4-fluorobenzoate
SMILESCn1c(COC(=O)c2ccc(F)cc2N)cc(=O)n(C)c1=O
InChIInChI=1S/C14H14FN3O4/c1-17-9(6-12(19)18(2)14(17)21)7-22-13(20)10-4-3-8(15)5-11(10)16/h3-6H,7,16H2,1-2H3
InChIKeyWMBOAKXCSYDHMN-UHFFFAOYSA-N
MW307.28 g/mol
LogP0.16
Rot. Bonds3

About (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-amino-4-fluorobenzoate

(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-amino-4-fluorobenzoate (PubChem CID 46687411) has the molecular formula C14H14FN3O4 and a molecular weight of 307.28 g/mol. Its IUPAC name is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-amino-4-fluorobenzoate.

Molecular Properties

Compound Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-amino-4-fluorobenzoate
PubChem CID46687411
Molecular FormulaC14H14FN3O4
Molecular Weight307.28 g/mol
Exact Mass307.10
IUPAC Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-amino-4-fluorobenzoate
SMILESCn1c(COC(=O)c2ccc(F)cc2N)cc(=O)n(C)c1=O
InChIInChI=1S/C14H14FN3O4/c1-17-9(6-12(19)18(2)14(17)21)7-22-13(20)10-4-3-8(15)5-11(10)16/h3-6H,7,16H2,1-2H3
InChIKeyWMBOAKXCSYDHMN-UHFFFAOYSA-N
XLogP0.16
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(N-methylanilino)benzoate
CID 166192356
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 46675193
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(methanesulfonamido)benzoate
CID 46687610
(3-fluorophenyl)methyl 2-amino-4-fluorobenzoate
CID 52562632
2-(2-methylpyrazol-3-yl)ethyl 2-amino-4-fluorobenzoate
CID 103013686
2-(4-fluorophenoxy)ethyl 2-amino-4-fluorobenzoate
CID 30764854
(7-methyl-2-oxochromen-4-yl)methyl 2-amino-4-fluorobenzoate
CID 27997956
(2-cyanophenyl)methyl 2-amino-4-fluorobenzoate
CID 115578116
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate
CID 18283740
(5-bromothiophen-2-yl)methyl 2-amino-4-fluorobenzoate
CID 113227804
(3-chloro-4-fluorophenyl)methyl 2-amino-4-fluorobenzoate
CID 103040783
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 35714241

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-amino-4-fluorobenzoate?
The IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-amino-4-fluorobenzoate (CID 46687411) is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-amino-4-fluorobenzoate.
What is the SMILES notation for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-amino-4-fluorobenzoate?
The canonical SMILES for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-amino-4-fluorobenzoate is Cn1c(COC(=O)c2ccc(F)cc2N)cc(=O)n(C)c1=O.
What is the InChIKey of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-amino-4-fluorobenzoate?
The InChIKey is WMBOAKXCSYDHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O4/c1-17-9(6-12(19)18(2)14(17)21)7-22-13(20)10-4-3-8(15)5-11(10)16/h3-6H,7,16H2,1-2H3.
What are the key properties of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-amino-4-fluorobenzoate?
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-amino-4-fluorobenzoate has a molecular weight of 307.28 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-amino-4-fluorobenzoate is sourced from PubChem (CID 46687411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).