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

C25H26ClF3N6O4 — CID 25165737

IUPAC6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(diethylamino)ethoxy]pyrimidine-4-carboxamide
SMILESCCN(CC)CCONC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ncn1
InChIInChI=1S/C25H26ClF3N6O4/c1-3-35(4-2)11-12-38-34-23(36)21-14-22(31-15-30-21)39-18-8-5-16(6-9-18)32-24(37)33-17-7-10-20(26)19(13-17)25(27,28)29/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,34,36)(H2,32,33,37)
InChIKeyLXLKNQZOCFIDMH-UHFFFAOYSA-N
MW566.97 g/mol
LogP5.59
Rot. Bonds11

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

6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(diethylamino)ethoxy]pyrimidine-4-carboxamide (PubChem CID 25165737) has the molecular formula C25H26ClF3N6O4 and a molecular weight of 566.97 g/mol. Its IUPAC name is 6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(diethylamino)ethoxy]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(diethylamino)ethoxy]pyrimidine-4-carboxamide
PubChem CID25165737
Molecular FormulaC25H26ClF3N6O4
Molecular Weight566.97 g/mol
Exact Mass566.17
IUPAC Name6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(diethylamino)ethoxy]pyrimidine-4-carboxamide
SMILESCCN(CC)CCONC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ncn1
InChIInChI=1S/C25H26ClF3N6O4/c1-3-35(4-2)11-12-38-34-23(36)21-14-22(31-15-30-21)39-18-8-5-16(6-9-18)32-24(37)33-17-7-10-20(26)19(13-17)25(27,28)29/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,34,36)(H2,32,33,37)
InChIKeyLXLKNQZOCFIDMH-UHFFFAOYSA-N
XLogP5.59
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.97
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(diethylamino)ethoxy]pyrimidine-4-carboxamide?
The IUPAC name of 6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(diethylamino)ethoxy]pyrimidine-4-carboxamide (CID 25165737) is 6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(diethylamino)ethoxy]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(diethylamino)ethoxy]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(diethylamino)ethoxy]pyrimidine-4-carboxamide is CCN(CC)CCONC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ncn1.
What is the InChIKey of 6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(diethylamino)ethoxy]pyrimidine-4-carboxamide?
The InChIKey is LXLKNQZOCFIDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N6O4/c1-3-35(4-2)11-12-38-34-23(36)21-14-22(31-15-30-21)39-18-8-5-16(6-9-18)32-24(37)33-17-7-10-20(26)19(13-17)25(27,28)29/h5-10,13-15H,3-4,11-12H2,1-2H3,(H,34,36)(H2,32,33,37).
What are the key properties of 6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(diethylamino)ethoxy]pyrimidine-4-carboxamide?
6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(diethylamino)ethoxy]pyrimidine-4-carboxamide has a molecular weight of 566.97 g/mol, XLogP of 5.59, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(diethylamino)ethoxy]pyrimidine-4-carboxamide is sourced from PubChem (CID 25165737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).