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

C15H13ClF3N5O5 — CID 3744627

IUPACethyl N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2,4-dioxopyrimidine-5-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1cn(N(C)c2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C15H13ClF3N5O5/c1-3-29-14(28)22-12(26)8-6-24(13(27)21-11(8)25)23(2)10-9(16)4-7(5-20-10)15(17,18)19/h4-6H,3H2,1-2H3,(H,21,25,27)(H,22,26,28)
InChIKeyMMOOIYBJNFURFU-UHFFFAOYSA-N
MW435.75 g/mol
LogP1.39
Rot. Bonds4

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

ethyl N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2,4-dioxopyrimidine-5-carbonyl]carbamate (PubChem CID 3744627) has the molecular formula C15H13ClF3N5O5 and a molecular weight of 435.75 g/mol. Its IUPAC name is ethyl N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2,4-dioxopyrimidine-5-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2,4-dioxopyrimidine-5-carbonyl]carbamate
PubChem CID3744627
Molecular FormulaC15H13ClF3N5O5
Molecular Weight435.75 g/mol
Exact Mass435.06
IUPAC Nameethyl N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2,4-dioxopyrimidine-5-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1cn(N(C)c2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C15H13ClF3N5O5/c1-3-29-14(28)22-12(26)8-6-24(13(27)21-11(8)25)23(2)10-9(16)4-7(5-20-10)15(17,18)19/h4-6H,3H2,1-2H3,(H,21,25,27)(H,22,26,28)
InChIKeyMMOOIYBJNFURFU-UHFFFAOYSA-N
XLogP1.39
TPSA126.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.75
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2,4-dioxopyrimidine-5-carbonyl]carbamate?
The IUPAC name of ethyl N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2,4-dioxopyrimidine-5-carbonyl]carbamate (CID 3744627) is ethyl N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2,4-dioxopyrimidine-5-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2,4-dioxopyrimidine-5-carbonyl]carbamate?
The canonical SMILES for ethyl N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2,4-dioxopyrimidine-5-carbonyl]carbamate is CCOC(=O)NC(=O)c1cn(N(C)c2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]c1=O.
What is the InChIKey of ethyl N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2,4-dioxopyrimidine-5-carbonyl]carbamate?
The InChIKey is MMOOIYBJNFURFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N5O5/c1-3-29-14(28)22-12(26)8-6-24(13(27)21-11(8)25)23(2)10-9(16)4-7(5-20-10)15(17,18)19/h4-6H,3H2,1-2H3,(H,21,25,27)(H,22,26,28).
What are the key properties of ethyl N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2,4-dioxopyrimidine-5-carbonyl]carbamate?
ethyl N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2,4-dioxopyrimidine-5-carbonyl]carbamate has a molecular weight of 435.75 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2,4-dioxopyrimidine-5-carbonyl]carbamate is sourced from PubChem (CID 3744627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).