1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea

C25H18F6N6O4S — CID 78322259

IUPAC1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea
SMILESCS(=O)(=O)c1ccc(C(F)(F)F)cc1NC(=O)Nc1cnc(Oc2ccc(-c3cc(C(F)(F)F)cnc3N)cc2)nc1
InChIInChI=1S/C25H18F6N6O4S/c1-42(39,40)20-7-4-14(24(26,27)28)9-19(20)37-22(38)36-16-11-34-23(35-12-16)41-17-5-2-13(3-6-17)18-8-15(25(29,30)31)10-33-21(18)32/h2-12H,1H3,(H2,32,33)(H2,36,37,38)
InChIKeyQZTGJELMWQYJCV-UHFFFAOYSA-N
MW612.51 g/mol
LogP6.00
Rot. Bonds6

About 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea

1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea (PubChem CID 78322259) has the molecular formula C25H18F6N6O4S and a molecular weight of 612.51 g/mol. Its IUPAC name is 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea
PubChem CID78322259
Molecular FormulaC25H18F6N6O4S
Molecular Weight612.51 g/mol
Exact Mass612.10
IUPAC Name1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea
SMILESCS(=O)(=O)c1ccc(C(F)(F)F)cc1NC(=O)Nc1cnc(Oc2ccc(-c3cc(C(F)(F)F)cnc3N)cc2)nc1
InChIInChI=1S/C25H18F6N6O4S/c1-42(39,40)20-7-4-14(24(26,27)28)9-19(20)37-22(38)36-16-11-34-23(35-12-16)41-17-5-2-13(3-6-17)18-8-15(25(29,30)31)10-33-21(18)32/h2-12H,1H3,(H2,32,33)(H2,36,37,38)
InChIKeyQZTGJELMWQYJCV-UHFFFAOYSA-N
XLogP6.00
TPSA149.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.51
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea (CID 78322259) is 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea is CS(=O)(=O)c1ccc(C(F)(F)F)cc1NC(=O)Nc1cnc(Oc2ccc(-c3cc(C(F)(F)F)cnc3N)cc2)nc1.
What is the InChIKey of 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is QZTGJELMWQYJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6N6O4S/c1-42(39,40)20-7-4-14(24(26,27)28)9-19(20)37-22(38)36-16-11-34-23(35-12-16)41-17-5-2-13(3-6-17)18-8-15(25(29,30)31)10-33-21(18)32/h2-12H,1H3,(H2,32,33)(H2,36,37,38).
What are the key properties of 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea?
1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 612.51 g/mol, XLogP of 6.00, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 78322259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).