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

C29H20ClF3N6O2 — CID 78322256

IUPAC1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea
SMILESNc1ncc(Cl)cc1-c1ccc(Oc2ncc(NC(=O)Nc3cc(C(F)(F)F)ccc3-c3ccccc3)cn2)cc1
InChIInChI=1S/C29H20ClF3N6O2/c30-20-13-24(26(34)35-14-20)18-6-9-22(10-7-18)41-28-36-15-21(16-37-28)38-27(40)39-25-12-19(29(31,32)33)8-11-23(25)17-4-2-1-3-5-17/h1-16H,(H2,34,35)(H2,38,39,40)
InChIKeyGTIXAWDJWDSEMC-UHFFFAOYSA-N
MW576.97 g/mol
LogP7.90
Rot. Bonds6

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

1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea (PubChem CID 78322256) has the molecular formula C29H20ClF3N6O2 and a molecular weight of 576.97 g/mol. Its IUPAC name is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea
PubChem CID78322256
Molecular FormulaC29H20ClF3N6O2
Molecular Weight576.97 g/mol
Exact Mass576.13
IUPAC Name1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea
SMILESNc1ncc(Cl)cc1-c1ccc(Oc2ncc(NC(=O)Nc3cc(C(F)(F)F)ccc3-c3ccccc3)cn2)cc1
InChIInChI=1S/C29H20ClF3N6O2/c30-20-13-24(26(34)35-14-20)18-6-9-22(10-7-18)41-28-36-15-21(16-37-28)38-27(40)39-25-12-19(29(31,32)33)8-11-23(25)17-4-2-1-3-5-17/h1-16H,(H2,34,35)(H2,38,39,40)
InChIKeyGTIXAWDJWDSEMC-UHFFFAOYSA-N
XLogP7.90
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.97
LogP ≤ 57.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-phenyl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea (CID 78322256) is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-phenyl-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-phenyl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea is Nc1ncc(Cl)cc1-c1ccc(Oc2ncc(NC(=O)Nc3cc(C(F)(F)F)ccc3-c3ccccc3)cn2)cc1.
What is the InChIKey of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is GTIXAWDJWDSEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF3N6O2/c30-20-13-24(26(34)35-14-20)18-6-9-22(10-7-18)41-28-36-15-21(16-37-28)38-27(40)39-25-12-19(29(31,32)33)8-11-23(25)17-4-2-1-3-5-17/h1-16H,(H2,34,35)(H2,38,39,40).
What are the key properties of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea?
1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 576.97 g/mol, XLogP of 7.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-phenyl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 78322256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).