ethyl N-[1-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]-2,4-dioxopyrimidine-5-carbonyl]carbamate

C14H11ClF3N5O5 — CID 2822550

IUPACethyl N-[1-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]-2,4-dioxopyrimidine-5-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1cn(Nc2ncc(Cl)cc2C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C14H11ClF3N5O5/c1-2-28-13(27)21-11(25)7-5-23(12(26)20-10(7)24)22-9-8(14(16,17)18)3-6(15)4-19-9/h3-5H,2H2,1H3,(H,19,22)(H,20,24,26)(H,21,25,27)
InChIKeyHIRZQXBAVKYJGU-UHFFFAOYSA-N
MW421.72 g/mol
LogP1.37
Rot. Bonds4

About ethyl N-[1-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]-2,4-dioxopyrimidine-5-carbonyl]carbamate

ethyl N-[1-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]-2,4-dioxopyrimidine-5-carbonyl]carbamate (PubChem CID 2822550) has the molecular formula C14H11ClF3N5O5 and a molecular weight of 421.72 g/mol. Its IUPAC name is ethyl N-[1-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]-2,4-dioxopyrimidine-5-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]-2,4-dioxopyrimidine-5-carbonyl]carbamate
PubChem CID2822550
Molecular FormulaC14H11ClF3N5O5
Molecular Weight421.72 g/mol
Exact Mass421.04
IUPAC Nameethyl N-[1-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]-2,4-dioxopyrimidine-5-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1cn(Nc2ncc(Cl)cc2C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C14H11ClF3N5O5/c1-2-28-13(27)21-11(25)7-5-23(12(26)20-10(7)24)22-9-8(14(16,17)18)3-6(15)4-19-9/h3-5H,2H2,1H3,(H,19,22)(H,20,24,26)(H,21,25,27)
InChIKeyHIRZQXBAVKYJGU-UHFFFAOYSA-N
XLogP1.37
TPSA135.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.72
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]-2,4-dioxopyrimidine-5-carbonyl]carbamate?
The IUPAC name of ethyl N-[1-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]-2,4-dioxopyrimidine-5-carbonyl]carbamate (CID 2822550) is ethyl N-[1-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]-2,4-dioxopyrimidine-5-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[1-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]-2,4-dioxopyrimidine-5-carbonyl]carbamate?
The canonical SMILES for ethyl N-[1-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]-2,4-dioxopyrimidine-5-carbonyl]carbamate is CCOC(=O)NC(=O)c1cn(Nc2ncc(Cl)cc2C(F)(F)F)c(=O)[nH]c1=O.
What is the InChIKey of ethyl N-[1-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]-2,4-dioxopyrimidine-5-carbonyl]carbamate?
The InChIKey is HIRZQXBAVKYJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N5O5/c1-2-28-13(27)21-11(25)7-5-23(12(26)20-10(7)24)22-9-8(14(16,17)18)3-6(15)4-19-9/h3-5H,2H2,1H3,(H,19,22)(H,20,24,26)(H,21,25,27).
What are the key properties of ethyl N-[1-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]-2,4-dioxopyrimidine-5-carbonyl]carbamate?
ethyl N-[1-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]-2,4-dioxopyrimidine-5-carbonyl]carbamate has a molecular weight of 421.72 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]amino]-2,4-dioxopyrimidine-5-carbonyl]carbamate is sourced from PubChem (CID 2822550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).