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

C23H15Cl2F3N6O2 — CID 78321641

IUPAC1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
SMILESNc1ncc(Cl)cc1-c1ccc(Oc2ncc(NC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cn2)cc1
InChIInChI=1S/C23H15Cl2F3N6O2/c24-14-8-17(20(29)30-9-14)12-1-4-16(5-2-12)36-22-31-10-15(11-32-22)33-21(35)34-19-7-13(23(26,27)28)3-6-18(19)25/h1-11H,(H2,29,30)(H2,33,34,35)
InChIKeyGAJBJKWFCCHZHO-UHFFFAOYSA-N
MW535.31 g/mol
LogP6.88
Rot. Bonds5

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

1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea (PubChem CID 78321641) has the molecular formula C23H15Cl2F3N6O2 and a molecular weight of 535.31 g/mol. Its IUPAC name is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
PubChem CID78321641
Molecular FormulaC23H15Cl2F3N6O2
Molecular Weight535.31 g/mol
Exact Mass534.06
IUPAC Name1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
SMILESNc1ncc(Cl)cc1-c1ccc(Oc2ncc(NC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cn2)cc1
InChIInChI=1S/C23H15Cl2F3N6O2/c24-14-8-17(20(29)30-9-14)12-1-4-16(5-2-12)36-22-31-10-15(11-32-22)33-21(35)34-19-7-13(23(26,27)28)3-6-18(19)25/h1-11H,(H2,29,30)(H2,33,34,35)
InChIKeyGAJBJKWFCCHZHO-UHFFFAOYSA-N
XLogP6.88
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.31
LogP ≤ 56.88
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-chloro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea (CID 78321641) is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-chloro-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-chloro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea is Nc1ncc(Cl)cc1-c1ccc(Oc2ncc(NC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cn2)cc1.
What is the InChIKey of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is GAJBJKWFCCHZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2F3N6O2/c24-14-8-17(20(29)30-9-14)12-1-4-16(5-2-12)36-22-31-10-15(11-32-22)33-21(35)34-19-7-13(23(26,27)28)3-6-18(19)25/h1-11H,(H2,29,30)(H2,33,34,35).
What are the key properties of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea?
1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 535.31 g/mol, XLogP of 6.88, 5 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-chloro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 78321641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).