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

C21H17ClF3N5O4 — CID 25166114

IUPAC6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-hydroxyethyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1cccc(Oc2cc(C(=O)NCCO)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H17ClF3N5O4/c22-16-5-4-13(9-15(16)21(23,24)25)30-20(33)29-12-2-1-3-14(8-12)34-18-10-17(27-11-28-18)19(32)26-6-7-31/h1-5,8-11,31H,6-7H2,(H,26,32)(H2,29,30,33)
InChIKeyXCQCXEPBPFWQNU-UHFFFAOYSA-N
MW495.85 g/mol
LogP4.31
Rot. Bonds7

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

6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-hydroxyethyl)pyrimidine-4-carboxamide (PubChem CID 25166114) has the molecular formula C21H17ClF3N5O4 and a molecular weight of 495.85 g/mol. Its IUPAC name is 6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-hydroxyethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-hydroxyethyl)pyrimidine-4-carboxamide
PubChem CID25166114
Molecular FormulaC21H17ClF3N5O4
Molecular Weight495.85 g/mol
Exact Mass495.09
IUPAC Name6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-hydroxyethyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1cccc(Oc2cc(C(=O)NCCO)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H17ClF3N5O4/c22-16-5-4-13(9-15(16)21(23,24)25)30-20(33)29-12-2-1-3-14(8-12)34-18-10-17(27-11-28-18)19(32)26-6-7-31/h1-5,8-11,31H,6-7H2,(H,26,32)(H2,29,30,33)
InChIKeyXCQCXEPBPFWQNU-UHFFFAOYSA-N
XLogP4.31
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.85
LogP ≤ 54.31
H-Bond Donors ≤ 54
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-hydroxyethyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-hydroxyethyl)pyrimidine-4-carboxamide (CID 25166114) is 6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-hydroxyethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-hydroxyethyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-hydroxyethyl)pyrimidine-4-carboxamide is O=C(Nc1cccc(Oc2cc(C(=O)NCCO)ncn2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-hydroxyethyl)pyrimidine-4-carboxamide?
The InChIKey is XCQCXEPBPFWQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5O4/c22-16-5-4-13(9-15(16)21(23,24)25)30-20(33)29-12-2-1-3-14(8-12)34-18-10-17(27-11-28-18)19(32)26-6-7-31/h1-5,8-11,31H,6-7H2,(H,26,32)(H2,29,30,33).
What are the key properties of 6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-hydroxyethyl)pyrimidine-4-carboxamide?
6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-hydroxyethyl)pyrimidine-4-carboxamide has a molecular weight of 495.85 g/mol, XLogP of 4.31, 7 rotatable bonds, 4 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-hydroxyethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 25166114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).