tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine-8-carboxylate

C24H26ClF3N6O2 — CID 172584004

About tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine-8-carboxylate

tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine-8-carboxylate (PubChem CID 172584004) has the molecular formula C24H26ClF3N6O2 and a molecular weight of 522.96 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine-8-carboxylate
• PubChem CID: 172584004
• Molecular Formula: C24H26ClF3N6O2
• Molecular Weight: 522.96 g/mol
• Exact Mass: 522.18
• IUPAC Name: tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine-8-carboxylate
• SMILES: Cn1cc(C(F)(F)F)nc1-c1ccc(CNc2nc(Cl)nc3c2CCCN3C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C24H26ClF3N6O2/c1-23(2,3)36-22(35)34-11-5-6-16-18(31-21(25)32-20(16)34)29-12-14-7-9-15(10-8-14)19-30-17(13-33(19)4)24(26,27)28/h7-10,13H,5-6,11-12H2,1-4H3,(H,29,31,32)
• InChIKey: HIEKWKDKGNODMD-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.96
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine-8-carboxylate?

The IUPAC name of tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine-8-carboxylate (CID 172584004) is tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine-8-carboxylate.

What is the SMILES notation for tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine-8-carboxylate?

The canonical SMILES for tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine-8-carboxylate is Cn1cc(C(F)(F)F)nc1-c1ccc(CNc2nc(Cl)nc3c2CCCN3C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine-8-carboxylate?

The InChIKey is HIEKWKDKGNODMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N6O2/c1-23(2,3)36-22(35)34-11-5-6-16-18(31-21(25)32-20(16)34)29-12-14-7-9-15(10-8-14)19-30-17(13-33(19)4)24(26,27)28/h7-10,13H,5-6,11-12H2,1-4H3,(H,29,31,32).

What are the key properties of tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine-8-carboxylate?

tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine-8-carboxylate has a molecular weight of 522.96 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidine-8-carboxylate is sourced from PubChem (CID 172584004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).