1-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea

C24H19F3N6O2S — CID 58588509

IUPAC1-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
SMILESCNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cccc(SC(F)(F)F)c3)cc2)n1
InChIInChI=1S/C24H19F3N6O2S/c1-28-22-30-13-11-20(33-22)19-6-3-12-29-21(19)35-17-9-7-15(8-10-17)31-23(34)32-16-4-2-5-18(14-16)36-24(25,26)27/h2-14H,1H3,(H,28,30,33)(H2,31,32,34)
InChIKeyFZIDTBUFICKPPQ-UHFFFAOYSA-N
MW512.52 g/mol
LogP6.63
Rot. Bonds7

About 1-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea

1-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 58588509) has the molecular formula C24H19F3N6O2S and a molecular weight of 512.52 g/mol. Its IUPAC name is 1-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID58588509
Molecular FormulaC24H19F3N6O2S
Molecular Weight512.52 g/mol
Exact Mass512.12
IUPAC Name1-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
SMILESCNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cccc(SC(F)(F)F)c3)cc2)n1
InChIInChI=1S/C24H19F3N6O2S/c1-28-22-30-13-11-20(33-22)19-6-3-12-29-21(19)35-17-9-7-15(8-10-17)31-23(34)32-16-4-2-5-18(14-16)36-24(25,26)27/h2-14H,1H3,(H,28,30,33)(H2,31,32,34)
InChIKeyFZIDTBUFICKPPQ-UHFFFAOYSA-N
XLogP6.63
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.52
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea with MolForge

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Related Compounds

1-[4-[7-(Dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 155195529
1-[3-Methyl-4-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)phenyl]-3-[3-(Trifluoromethyl)phenyl]urea
CID 25113168
N-[4-[3-(Dimethylamino)propoxy]phenyl]-4-(3-pyridinyl)-2-pyrimidinamine
CID 14347180
1-(3-Methyl-4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)phenyl)-3-phenylurea
CID 44581528
N-(3-Methyl-4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)phenyl)-3-(trifluoromethyl)benzamide
CID 46929544
4-[[3-(4-Pyrimidinyl)-2-pyridinyl]oxy]benzenamine
CID 59373989
1-(4-Pyrimidin-4-yloxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 164611394
1-[4-[2-(Methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 164613193
N-[4-[[3-(4-Pyrimidinyl)-2-pyridinyl]oxy]phenyl]-2-pyridinamine
CID 46834932
N-[4-(3-pyrimidin-4-ylpyridin-2-yl)oxyphenyl]-5-(trifluoromethyl)pyridin-2-amine
CID 46834933
4-Fluoro-N-[4-[[3-(4-pyrimidinyl)-2-pyridinyl]oxy]phenyl]-2-pyridinamine
CID 46834934
N-(4-phenoxyphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 58972703

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea (CID 58588509) is 1-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea is CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cccc(SC(F)(F)F)c3)cc2)n1.
What is the InChIKey of 1-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is FZIDTBUFICKPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O2S/c1-28-22-30-13-11-20(33-22)19-6-3-12-29-21(19)35-17-9-7-15(8-10-17)31-23(34)32-16-4-2-5-18(14-16)36-24(25,26)27/h2-14H,1H3,(H,28,30,33)(H2,31,32,34).
What are the key properties of 1-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
1-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 512.52 g/mol, XLogP of 6.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 58588509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).