3-[2-(2-hydroxyethylamino)pyrimidin-5-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C25H23F3N6O2 — CID 68639996

IUPAC3-[2-(2-hydroxyethylamino)pyrimidin-5-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(-c4cnc(NCCO)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C25H23F3N6O2/c1-15-3-4-17(7-22(15)18-11-30-24(31-12-18)29-5-6-35)23(36)33-20-8-19(25(26,27)28)9-21(10-20)34-13-16(2)32-14-34/h3-4,7-14,35H,5-6H2,1-2H3,(H,33,36)(H,29,30,31)
InChIKeyTYEIECPCRVNBQQ-UHFFFAOYSA-N
MW496.49 g/mol
LogP4.62
Rot. Bonds7

About 3-[2-(2-hydroxyethylamino)pyrimidin-5-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

3-[2-(2-hydroxyethylamino)pyrimidin-5-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 68639996) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is 3-[2-(2-hydroxyethylamino)pyrimidin-5-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(2-hydroxyethylamino)pyrimidin-5-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID68639996
Molecular FormulaC25H23F3N6O2
Molecular Weight496.49 g/mol
Exact Mass496.18
IUPAC Name3-[2-(2-hydroxyethylamino)pyrimidin-5-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(-c4cnc(NCCO)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C25H23F3N6O2/c1-15-3-4-17(7-22(15)18-11-30-24(31-12-18)29-5-6-35)23(36)33-20-8-19(25(26,27)28)9-21(10-20)34-13-16(2)32-14-34/h3-4,7-14,35H,5-6H2,1-2H3,(H,33,36)(H,29,30,31)
InChIKeyTYEIECPCRVNBQQ-UHFFFAOYSA-N
XLogP4.62
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-hydroxyethylamino)pyrimidin-5-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-(2-hydroxyethylamino)pyrimidin-5-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 68639996) is 3-[2-(2-hydroxyethylamino)pyrimidin-5-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(2-hydroxyethylamino)pyrimidin-5-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-(2-hydroxyethylamino)pyrimidin-5-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(-c4cnc(NCCO)nc4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-[2-(2-hydroxyethylamino)pyrimidin-5-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is TYEIECPCRVNBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c1-15-3-4-17(7-22(15)18-11-30-24(31-12-18)29-5-6-35)23(36)33-20-8-19(25(26,27)28)9-21(10-20)34-13-16(2)32-14-34/h3-4,7-14,35H,5-6H2,1-2H3,(H,33,36)(H,29,30,31).
What are the key properties of 3-[2-(2-hydroxyethylamino)pyrimidin-5-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
3-[2-(2-hydroxyethylamino)pyrimidin-5-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 496.49 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-hydroxyethylamino)pyrimidin-5-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 68639996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).