ethyl N-[[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methoxy]carbamate

C15H13ClF4N4O5 — CID 18788059

IUPACethyl N-[[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methoxy]carbamate
SMILESCCOC(=O)NOCc1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H13ClF4N4O5/c1-2-28-13(26)22-29-6-7-3-10(9(17)4-8(7)16)23-12(25)5-11(15(18,19)20)24(21)14(23)27/h3-5H,2,6,21H2,1H3,(H,22,26)
InChIKeyFNYZGRSMYNZQTC-UHFFFAOYSA-N
MW440.74 g/mol
LogP1.70
Rot. Bonds5

About ethyl N-[[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methoxy]carbamate

ethyl N-[[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methoxy]carbamate (PubChem CID 18788059) has the molecular formula C15H13ClF4N4O5 and a molecular weight of 440.74 g/mol. Its IUPAC name is ethyl N-[[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methoxy]carbamate.

Molecular Properties

Compound Nameethyl N-[[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methoxy]carbamate
PubChem CID18788059
Molecular FormulaC15H13ClF4N4O5
Molecular Weight440.74 g/mol
Exact Mass440.05
IUPAC Nameethyl N-[[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methoxy]carbamate
SMILESCCOC(=O)NOCc1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H13ClF4N4O5/c1-2-28-13(26)22-29-6-7-3-10(9(17)4-8(7)16)23-12(25)5-11(15(18,19)20)24(21)14(23)27/h3-5H,2,6,21H2,1H3,(H,22,26)
InChIKeyFNYZGRSMYNZQTC-UHFFFAOYSA-N
XLogP1.70
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.74
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methoxy]carbamate?
The IUPAC name of ethyl N-[[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methoxy]carbamate (CID 18788059) is ethyl N-[[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methoxy]carbamate.
What is the SMILES notation for ethyl N-[[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methoxy]carbamate?
The canonical SMILES for ethyl N-[[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methoxy]carbamate is CCOC(=O)NOCc1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)c(F)cc1Cl.
What is the InChIKey of ethyl N-[[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methoxy]carbamate?
The InChIKey is FNYZGRSMYNZQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF4N4O5/c1-2-28-13(26)22-29-6-7-3-10(9(17)4-8(7)16)23-12(25)5-11(15(18,19)20)24(21)14(23)27/h3-5H,2,6,21H2,1H3,(H,22,26).
What are the key properties of ethyl N-[[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methoxy]carbamate?
ethyl N-[[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methoxy]carbamate has a molecular weight of 440.74 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methoxy]carbamate is sourced from PubChem (CID 18788059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).