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

C30H23ClF3N7O2 — CID 118596551

IUPAC1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(5-ethyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea
SMILESCCc1cncc(-c2ccc(C(F)(F)F)cc2NC(=O)Nc2cnc(Oc3ccc(-c4cc(Cl)cnc4N)cc3)nc2)c1
InChIInChI=1S/C30H23ClF3N7O2/c1-2-17-9-19(13-36-12-17)24-8-5-20(30(32,33)34)10-26(24)41-28(42)40-22-15-38-29(39-16-22)43-23-6-3-18(4-7-23)25-11-21(31)14-37-27(25)35/h3-16H,2H2,1H3,(H2,35,37)(H2,40,41,42)
InChIKeyCGDBHVWPJGNBLJ-UHFFFAOYSA-N
MW606.01 g/mol
LogP7.85
Rot. Bonds7

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

1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(5-ethyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 118596551) has the molecular formula C30H23ClF3N7O2 and a molecular weight of 606.01 g/mol. Its IUPAC name is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(5-ethyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(5-ethyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea
PubChem CID118596551
Molecular FormulaC30H23ClF3N7O2
Molecular Weight606.01 g/mol
Exact Mass605.16
IUPAC Name1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(5-ethyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea
SMILESCCc1cncc(-c2ccc(C(F)(F)F)cc2NC(=O)Nc2cnc(Oc3ccc(-c4cc(Cl)cnc4N)cc3)nc2)c1
InChIInChI=1S/C30H23ClF3N7O2/c1-2-17-9-19(13-36-12-17)24-8-5-20(30(32,33)34)10-26(24)41-28(42)40-22-15-38-29(39-16-22)43-23-6-3-18(4-7-23)25-11-21(31)14-37-27(25)35/h3-16H,2H2,1H3,(H2,35,37)(H2,40,41,42)
InChIKeyCGDBHVWPJGNBLJ-UHFFFAOYSA-N
XLogP7.85
TPSA127.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.01
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(5-ethyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(5-ethyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea (CID 118596551) is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(5-ethyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(5-ethyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(5-ethyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea is CCc1cncc(-c2ccc(C(F)(F)F)cc2NC(=O)Nc2cnc(Oc3ccc(-c4cc(Cl)cnc4N)cc3)nc2)c1.
What is the InChIKey of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(5-ethyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea?
The InChIKey is CGDBHVWPJGNBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClF3N7O2/c1-2-17-9-19(13-36-12-17)24-8-5-20(30(32,33)34)10-26(24)41-28(42)40-22-15-38-29(39-16-22)43-23-6-3-18(4-7-23)25-11-21(31)14-37-27(25)35/h3-16H,2H2,1H3,(H2,35,37)(H2,40,41,42).
What are the key properties of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(5-ethyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea?
1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(5-ethyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 606.01 g/mol, XLogP of 7.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(5-ethyl-3-pyridinyl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118596551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).