1-[2-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-4-methylpyrimidin-5-yl]-3-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]urea

C24H25F3N4O4 — CID 159580478

IUPAC1-[2-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-4-methylpyrimidin-5-yl]-3-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]urea
SMILESCCOC1=CC(c2ncc(NC(=O)Nc3ccc(C(C)(C)O)c(C(F)(F)F)c3)c(C)n2)=CCC1=O
InChIInChI=1S/C24H25F3N4O4/c1-5-35-20-10-14(6-9-19(20)32)21-28-12-18(13(2)29-21)31-22(33)30-15-7-8-16(23(3,4)34)17(11-15)24(25,26)27/h6-8,10-12,34H,5,9H2,1-4H3,(H2,30,31,33)
InChIKeyMIYLFKWELQTSGQ-UHFFFAOYSA-N
MW490.48 g/mol
LogP4.95
Rot. Bonds6

About 1-[2-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-4-methylpyrimidin-5-yl]-3-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]urea

1-[2-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-4-methylpyrimidin-5-yl]-3-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]urea (PubChem CID 159580478) has the molecular formula C24H25F3N4O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is 1-[2-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-4-methylpyrimidin-5-yl]-3-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-4-methylpyrimidin-5-yl]-3-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]urea
PubChem CID159580478
Molecular FormulaC24H25F3N4O4
Molecular Weight490.48 g/mol
Exact Mass490.18
IUPAC Name1-[2-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-4-methylpyrimidin-5-yl]-3-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]urea
SMILESCCOC1=CC(c2ncc(NC(=O)Nc3ccc(C(C)(C)O)c(C(F)(F)F)c3)c(C)n2)=CCC1=O
InChIInChI=1S/C24H25F3N4O4/c1-5-35-20-10-14(6-9-19(20)32)21-28-12-18(13(2)29-21)31-22(33)30-15-7-8-16(23(3,4)34)17(11-15)24(25,26)27/h6-8,10-12,34H,5,9H2,1-4H3,(H2,30,31,33)
InChIKeyMIYLFKWELQTSGQ-UHFFFAOYSA-N
XLogP4.95
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-chloro-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea
CID 148803626
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]urea
CID 158204454
1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(3-hydroxy-2,2-dimethylpropyl)-3-(trifluoromethyl)phenyl]urea
CID 148672166
1-[2-(dimethylamino)-6-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-3-pyridinyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea
CID 148702780
1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2,3-difluorophenyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea
CID 149101903
1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(1-hydroxypropan-2-yloxy)-3-(trifluoromethyl)phenyl]urea
CID 153222015
[1-[4-[[2-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-4-methylpyrimidin-5-yl]carbamoylamino]-2-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 175337681
1-[2-fluoro-4-[5-(3-fluoropropoxy)-4-oxocyclohexa-1,5-dien-1-yl]phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 159011775
1-[4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-(2-methoxyethoxy)-4-oxocyclohexa-1,5-dien-1-yl]-4-methylpyrimidin-5-yl]urea
CID 153155309
N-[4-ethoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 100750932
ethyl 4-[[6-methyl-7-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]amino]benzoate
CID 142507185
1-(2,4-diethoxypyrimidin-5-yl)-3-(3-fluoro-4-methylphenyl)urea
CID 122304334

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-4-methylpyrimidin-5-yl]-3-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-4-methylpyrimidin-5-yl]-3-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]urea (CID 159580478) is 1-[2-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-4-methylpyrimidin-5-yl]-3-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-4-methylpyrimidin-5-yl]-3-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-4-methylpyrimidin-5-yl]-3-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]urea is CCOC1=CC(c2ncc(NC(=O)Nc3ccc(C(C)(C)O)c(C(F)(F)F)c3)c(C)n2)=CCC1=O.
What is the InChIKey of 1-[2-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-4-methylpyrimidin-5-yl]-3-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]urea?
The InChIKey is MIYLFKWELQTSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O4/c1-5-35-20-10-14(6-9-19(20)32)21-28-12-18(13(2)29-21)31-22(33)30-15-7-8-16(23(3,4)34)17(11-15)24(25,26)27/h6-8,10-12,34H,5,9H2,1-4H3,(H2,30,31,33).
What are the key properties of 1-[2-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-4-methylpyrimidin-5-yl]-3-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]urea?
1-[2-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-4-methylpyrimidin-5-yl]-3-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]urea has a molecular weight of 490.48 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-4-methylpyrimidin-5-yl]-3-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 159580478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).