6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(dimethylamino)ethyl]pyrimidine-4-carboxamide

C23H22ClF3N6O3 — CID 25166717

IUPAC6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(dimethylamino)ethyl]pyrimidine-4-carboxamide
SMILESCN(C)CCNC(=O)c1cc(Oc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C23H22ClF3N6O3/c1-33(2)9-8-28-21(34)19-12-20(30-13-29-19)36-16-5-3-4-14(10-16)31-22(35)32-15-6-7-18(24)17(11-15)23(25,26)27/h3-7,10-13H,8-9H2,1-2H3,(H,28,34)(H2,31,32,35)
InChIKeyWRKAILCXPZSBFX-UHFFFAOYSA-N
MW522.92 g/mol
LogP4.88
Rot. Bonds8

About 6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(dimethylamino)ethyl]pyrimidine-4-carboxamide

6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(dimethylamino)ethyl]pyrimidine-4-carboxamide (PubChem CID 25166717) has the molecular formula C23H22ClF3N6O3 and a molecular weight of 522.92 g/mol. Its IUPAC name is 6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(dimethylamino)ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(dimethylamino)ethyl]pyrimidine-4-carboxamide
PubChem CID25166717
Molecular FormulaC23H22ClF3N6O3
Molecular Weight522.92 g/mol
Exact Mass522.14
IUPAC Name6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(dimethylamino)ethyl]pyrimidine-4-carboxamide
SMILESCN(C)CCNC(=O)c1cc(Oc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C23H22ClF3N6O3/c1-33(2)9-8-28-21(34)19-12-20(30-13-29-19)36-16-5-3-4-14(10-16)31-22(35)32-15-6-7-18(24)17(11-15)23(25,26)27/h3-7,10-13H,8-9H2,1-2H3,(H,28,34)(H2,31,32,35)
InChIKeyWRKAILCXPZSBFX-UHFFFAOYSA-N
XLogP4.88
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.92
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(dimethylamino)ethyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(dimethylamino)ethyl]pyrimidine-4-carboxamide (CID 25166717) is 6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(dimethylamino)ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(dimethylamino)ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(dimethylamino)ethyl]pyrimidine-4-carboxamide is CN(C)CCNC(=O)c1cc(Oc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ncn1.
What is the InChIKey of 6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(dimethylamino)ethyl]pyrimidine-4-carboxamide?
The InChIKey is WRKAILCXPZSBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N6O3/c1-33(2)9-8-28-21(34)19-12-20(30-13-29-19)36-16-5-3-4-14(10-16)31-22(35)32-15-6-7-18(24)17(11-15)23(25,26)27/h3-7,10-13H,8-9H2,1-2H3,(H,28,34)(H2,31,32,35).
What are the key properties of 6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(dimethylamino)ethyl]pyrimidine-4-carboxamide?
6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(dimethylamino)ethyl]pyrimidine-4-carboxamide has a molecular weight of 522.92 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(dimethylamino)ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 25166717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).