ethyl N-[2,4-dioxo-1-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidine-5-carbonyl]carbamate

C14H12F3N5O5 — CID 2822551

IUPACethyl N-[2,4-dioxo-1-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidine-5-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1cn(Nc2cccc(C(F)(F)F)n2)c(=O)[nH]c1=O
InChIInChI=1S/C14H12F3N5O5/c1-2-27-13(26)20-11(24)7-6-22(12(25)19-10(7)23)21-9-5-3-4-8(18-9)14(15,16)17/h3-6H,2H2,1H3,(H,18,21)(H,19,23,25)(H,20,24,26)
InChIKeyLWKWERKRTNXROW-UHFFFAOYSA-N
MW387.27 g/mol
LogP0.71
Rot. Bonds4

About ethyl N-[2,4-dioxo-1-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidine-5-carbonyl]carbamate

ethyl N-[2,4-dioxo-1-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidine-5-carbonyl]carbamate (PubChem CID 2822551) has the molecular formula C14H12F3N5O5 and a molecular weight of 387.27 g/mol. Its IUPAC name is ethyl N-[2,4-dioxo-1-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidine-5-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2,4-dioxo-1-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidine-5-carbonyl]carbamate
PubChem CID2822551
Molecular FormulaC14H12F3N5O5
Molecular Weight387.27 g/mol
Exact Mass387.08
IUPAC Nameethyl N-[2,4-dioxo-1-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidine-5-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1cn(Nc2cccc(C(F)(F)F)n2)c(=O)[nH]c1=O
InChIInChI=1S/C14H12F3N5O5/c1-2-27-13(26)20-11(24)7-6-22(12(25)19-10(7)23)21-9-5-3-4-8(18-9)14(15,16)17/h3-6H,2H2,1H3,(H,18,21)(H,19,23,25)(H,20,24,26)
InChIKeyLWKWERKRTNXROW-UHFFFAOYSA-N
XLogP0.71
TPSA135.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2,4-dioxo-1-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidine-5-carbonyl]carbamate?
The IUPAC name of ethyl N-[2,4-dioxo-1-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidine-5-carbonyl]carbamate (CID 2822551) is ethyl N-[2,4-dioxo-1-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidine-5-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2,4-dioxo-1-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidine-5-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2,4-dioxo-1-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidine-5-carbonyl]carbamate is CCOC(=O)NC(=O)c1cn(Nc2cccc(C(F)(F)F)n2)c(=O)[nH]c1=O.
What is the InChIKey of ethyl N-[2,4-dioxo-1-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidine-5-carbonyl]carbamate?
The InChIKey is LWKWERKRTNXROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O5/c1-2-27-13(26)20-11(24)7-6-22(12(25)19-10(7)23)21-9-5-3-4-8(18-9)14(15,16)17/h3-6H,2H2,1H3,(H,18,21)(H,19,23,25)(H,20,24,26).
What are the key properties of ethyl N-[2,4-dioxo-1-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidine-5-carbonyl]carbamate?
ethyl N-[2,4-dioxo-1-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidine-5-carbonyl]carbamate has a molecular weight of 387.27 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2,4-dioxo-1-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyrimidine-5-carbonyl]carbamate is sourced from PubChem (CID 2822551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).