1-[[2-ethyl-4-(trifluoromethyl)thiophen-3-yl]methyl]-3-(4-methoxy-6-methylpyrimidin-2-yl)urea

C15H17F3N4O2S — CID 20694158

IUPAC1-[[2-ethyl-4-(trifluoromethyl)thiophen-3-yl]methyl]-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
SMILESCCc1scc(C(F)(F)F)c1CNC(=O)Nc1nc(C)cc(OC)n1
InChIInChI=1S/C15H17F3N4O2S/c1-4-11-9(10(7-25-11)15(16,17)18)6-19-14(23)22-13-20-8(2)5-12(21-13)24-3/h5,7H,4,6H2,1-3H3,(H2,19,20,21,22,23)
InChIKeyCUYQBGIEQJRSSS-UHFFFAOYSA-N
MW374.39 g/mol
LogP3.76
Rot. Bonds5

About 1-[[2-ethyl-4-(trifluoromethyl)thiophen-3-yl]methyl]-3-(4-methoxy-6-methylpyrimidin-2-yl)urea

1-[[2-ethyl-4-(trifluoromethyl)thiophen-3-yl]methyl]-3-(4-methoxy-6-methylpyrimidin-2-yl)urea (PubChem CID 20694158) has the molecular formula C15H17F3N4O2S and a molecular weight of 374.39 g/mol. Its IUPAC name is 1-[[2-ethyl-4-(trifluoromethyl)thiophen-3-yl]methyl]-3-(4-methoxy-6-methylpyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-[[2-ethyl-4-(trifluoromethyl)thiophen-3-yl]methyl]-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
PubChem CID20694158
Molecular FormulaC15H17F3N4O2S
Molecular Weight374.39 g/mol
Exact Mass374.10
IUPAC Name1-[[2-ethyl-4-(trifluoromethyl)thiophen-3-yl]methyl]-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
SMILESCCc1scc(C(F)(F)F)c1CNC(=O)Nc1nc(C)cc(OC)n1
InChIInChI=1S/C15H17F3N4O2S/c1-4-11-9(10(7-25-11)15(16,17)18)6-19-14(23)22-13-20-8(2)5-12(21-13)24-3/h5,7H,4,6H2,1-3H3,(H2,19,20,21,22,23)
InChIKeyCUYQBGIEQJRSSS-UHFFFAOYSA-N
XLogP3.76
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-ethyl-4-(trifluoromethyl)thiophen-3-yl]methyl]-3-(4-methoxy-6-methylpyrimidin-2-yl)urea?
The IUPAC name of 1-[[2-ethyl-4-(trifluoromethyl)thiophen-3-yl]methyl]-3-(4-methoxy-6-methylpyrimidin-2-yl)urea (CID 20694158) is 1-[[2-ethyl-4-(trifluoromethyl)thiophen-3-yl]methyl]-3-(4-methoxy-6-methylpyrimidin-2-yl)urea.
What is the SMILES notation for 1-[[2-ethyl-4-(trifluoromethyl)thiophen-3-yl]methyl]-3-(4-methoxy-6-methylpyrimidin-2-yl)urea?
The canonical SMILES for 1-[[2-ethyl-4-(trifluoromethyl)thiophen-3-yl]methyl]-3-(4-methoxy-6-methylpyrimidin-2-yl)urea is CCc1scc(C(F)(F)F)c1CNC(=O)Nc1nc(C)cc(OC)n1.
What is the InChIKey of 1-[[2-ethyl-4-(trifluoromethyl)thiophen-3-yl]methyl]-3-(4-methoxy-6-methylpyrimidin-2-yl)urea?
The InChIKey is CUYQBGIEQJRSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O2S/c1-4-11-9(10(7-25-11)15(16,17)18)6-19-14(23)22-13-20-8(2)5-12(21-13)24-3/h5,7H,4,6H2,1-3H3,(H2,19,20,21,22,23).
What are the key properties of 1-[[2-ethyl-4-(trifluoromethyl)thiophen-3-yl]methyl]-3-(4-methoxy-6-methylpyrimidin-2-yl)urea?
1-[[2-ethyl-4-(trifluoromethyl)thiophen-3-yl]methyl]-3-(4-methoxy-6-methylpyrimidin-2-yl)urea has a molecular weight of 374.39 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-ethyl-4-(trifluoromethyl)thiophen-3-yl]methyl]-3-(4-methoxy-6-methylpyrimidin-2-yl)urea is sourced from PubChem (CID 20694158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).