1,1-dimethyl-3-[3-[2-propylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea

C17H19F3N4O2S — CID 21486796

IUPAC1,1-dimethyl-3-[3-[2-propylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCCCSc1nc(Oc2cccc(NC(=O)N(C)C)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H19F3N4O2S/c1-4-8-27-15-22-13(17(18,19)20)10-14(23-15)26-12-7-5-6-11(9-12)21-16(25)24(2)3/h5-7,9-10H,4,8H2,1-3H3,(H,21,25)
InChIKeyROZBFSJARPWOOO-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.88
Rot. Bonds6

About 1,1-dimethyl-3-[3-[2-propylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea

1,1-dimethyl-3-[3-[2-propylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 21486796) has the molecular formula C17H19F3N4O2S and a molecular weight of 400.43 g/mol. Its IUPAC name is 1,1-dimethyl-3-[3-[2-propylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[3-[2-propylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID21486796
Molecular FormulaC17H19F3N4O2S
Molecular Weight400.43 g/mol
Exact Mass400.12
IUPAC Name1,1-dimethyl-3-[3-[2-propylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCCCSc1nc(Oc2cccc(NC(=O)N(C)C)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H19F3N4O2S/c1-4-8-27-15-22-13(17(18,19)20)10-14(23-15)26-12-7-5-6-11(9-12)21-16(25)24(2)3/h5-7,9-10H,4,8H2,1-3H3,(H,21,25)
InChIKeyROZBFSJARPWOOO-UHFFFAOYSA-N
XLogP4.88
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,1-dimethyl-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]urea
CID 70613271
1,1-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 70150186
4-(3-methoxyphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
CID 46033825
N-(3-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 5018506
3-[3-(2-aminoethoxy)phenyl]-1,1-dimethylurea
CID 79154063
4-(3,4-dimethylphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
CID 46033837
[3-(dimethylcarbamoylamino)phenyl] N-hexylcarbamate
CID 134123208
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]-N-[3-(1,1-difluoroethyl)phenyl]benzamide
CID 139297566
2-[(3-chlorophenyl)methylsulfanyl]-4-(3,4-dimethylphenoxy)-6-(trifluoromethyl)pyrimidine
CID 46033817
4-tert-butyl-6-(3-fluorophenoxy)-2-[(4-fluorophenyl)methylsulfanyl]pyrimidine
CID 46033703
[3-[[butyl(methyl)carbamoyl]amino]phenyl] 3-(trifluoromethyl)benzoate
CID 165341735
1,1-dimethyl-3-[3-(quinolin-2-ylmethoxy)phenyl]urea
CID 67888713

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[3-[2-propylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1,1-dimethyl-3-[3-[2-propylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea (CID 21486796) is 1,1-dimethyl-3-[3-[2-propylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[3-[2-propylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[3-[2-propylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea is CCCSc1nc(Oc2cccc(NC(=O)N(C)C)c2)cc(C(F)(F)F)n1.
What is the InChIKey of 1,1-dimethyl-3-[3-[2-propylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is ROZBFSJARPWOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2S/c1-4-8-27-15-22-13(17(18,19)20)10-14(23-15)26-12-7-5-6-11(9-12)21-16(25)24(2)3/h5-7,9-10H,4,8H2,1-3H3,(H,21,25).
What are the key properties of 1,1-dimethyl-3-[3-[2-propylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea?
1,1-dimethyl-3-[3-[2-propylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 400.43 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[3-[2-propylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 21486796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).