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

C24H15ClF6N6O2 — CID 78322571

IUPAC1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2,4-bis(trifluoromethyl)phenyl]urea
SMILESNc1ncc(Cl)cc1-c1ccc(Oc2ncc(NC(=O)Nc3ccc(C(F)(F)F)cc3C(F)(F)F)cn2)cc1
InChIInChI=1S/C24H15ClF6N6O2/c25-14-8-17(20(32)33-9-14)12-1-4-16(5-2-12)39-22-34-10-15(11-35-22)36-21(38)37-19-6-3-13(23(26,27)28)7-18(19)24(29,30)31/h1-11H,(H2,32,33)(H2,36,37,38)
InChIKeyDDANTLDIWOWHDY-UHFFFAOYSA-N
MW568.87 g/mol
LogP7.25
Rot. Bonds5

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

1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2,4-bis(trifluoromethyl)phenyl]urea (PubChem CID 78322571) has the molecular formula C24H15ClF6N6O2 and a molecular weight of 568.87 g/mol. Its IUPAC name is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2,4-bis(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2,4-bis(trifluoromethyl)phenyl]urea
PubChem CID78322571
Molecular FormulaC24H15ClF6N6O2
Molecular Weight568.87 g/mol
Exact Mass568.08
IUPAC Name1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2,4-bis(trifluoromethyl)phenyl]urea
SMILESNc1ncc(Cl)cc1-c1ccc(Oc2ncc(NC(=O)Nc3ccc(C(F)(F)F)cc3C(F)(F)F)cn2)cc1
InChIInChI=1S/C24H15ClF6N6O2/c25-14-8-17(20(32)33-9-14)12-1-4-16(5-2-12)39-22-34-10-15(11-35-22)36-21(38)37-19-6-3-13(23(26,27)28)7-18(19)24(29,30)31/h1-11H,(H2,32,33)(H2,36,37,38)
InChIKeyDDANTLDIWOWHDY-UHFFFAOYSA-N
XLogP7.25
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.87
LogP ≤ 57.25
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-[2,4-bis(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2,4-bis(trifluoromethyl)phenyl]urea (CID 78322571) is 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2,4-bis(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2,4-bis(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2,4-bis(trifluoromethyl)phenyl]urea is Nc1ncc(Cl)cc1-c1ccc(Oc2ncc(NC(=O)Nc3ccc(C(F)(F)F)cc3C(F)(F)F)cn2)cc1.
What is the InChIKey of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2,4-bis(trifluoromethyl)phenyl]urea?
The InChIKey is DDANTLDIWOWHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF6N6O2/c25-14-8-17(20(32)33-9-14)12-1-4-16(5-2-12)39-22-34-10-15(11-35-22)36-21(38)37-19-6-3-13(23(26,27)28)7-18(19)24(29,30)31/h1-11H,(H2,32,33)(H2,36,37,38).
What are the key properties of 1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2,4-bis(trifluoromethyl)phenyl]urea?
1-[2-[4-(2-amino-5-chloro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2,4-bis(trifluoromethyl)phenyl]urea has a molecular weight of 568.87 g/mol, XLogP of 7.25, 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-[2,4-bis(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 78322571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).