ethyl 4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-2-(2-propan-2-ylphenyl)pyrimidine-5-carboxylate

C28H28F3N5O2 — CID 165406197

IUPACethyl 4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-2-(2-propan-2-ylphenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C28H28F3N5O2/c1-5-38-27(37)22-15-33-24(21-9-7-6-8-20(21)17(2)3)35-25(22)32-14-18-10-12-19(13-11-18)26-34-23(16-36(26)4)28(29,30)31/h6-13,15-17H,5,14H2,1-4H3,(H,32,33,35)
InChIKeyQTQQWDXQIQFQRV-UHFFFAOYSA-N
MW523.56 g/mol
LogP6.48
Rot. Bonds8

About ethyl 4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-2-(2-propan-2-ylphenyl)pyrimidine-5-carboxylate

ethyl 4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-2-(2-propan-2-ylphenyl)pyrimidine-5-carboxylate (PubChem CID 165406197) has the molecular formula C28H28F3N5O2 and a molecular weight of 523.56 g/mol. Its IUPAC name is ethyl 4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-2-(2-propan-2-ylphenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-2-(2-propan-2-ylphenyl)pyrimidine-5-carboxylate
PubChem CID165406197
Molecular FormulaC28H28F3N5O2
Molecular Weight523.56 g/mol
Exact Mass523.22
IUPAC Nameethyl 4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-2-(2-propan-2-ylphenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C28H28F3N5O2/c1-5-38-27(37)22-15-33-24(21-9-7-6-8-20(21)17(2)3)35-25(22)32-14-18-10-12-19(13-11-18)26-34-23(16-36(26)4)28(29,30)31/h6-13,15-17H,5,14H2,1-4H3,(H,32,33,35)
InChIKeyQTQQWDXQIQFQRV-UHFFFAOYSA-N
XLogP6.48
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)pyrimidin-4-amine
CID 175833997
N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5-phenylmethoxy-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine
CID 165406225
5-butoxy-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)pyrimidin-4-amine
CID 171762912
2-[2-(4,4-diethoxybutyl)-4-methoxypyrimidin-5-yl]-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxamide
CID 174189498
1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-ylphenyl)-3,4-dihydropyrimido[4,5-d]pyrimidin-2-one
CID 165406164
4-isocyano-N-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-amine
CID 176758518
ethyl 2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 15658053
ethyl 2,2-difluoro-3-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]propanoate
CID 167494720
ethyl 4-[(3-fluorophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 46102749
7-[methoxy-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[3,2-d]pyrimidine
CID 164881161
5-methyl-7-[[6-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]-3-pyridinyl]methyl]-2-(2-propan-2-ylphenyl)pyrrolo[3,2-d]pyrimidine
CID 172788999
ethyl 4-(benzylamino)-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 59517703

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-2-(2-propan-2-ylphenyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-2-(2-propan-2-ylphenyl)pyrimidine-5-carboxylate (CID 165406197) is ethyl 4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-2-(2-propan-2-ylphenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-2-(2-propan-2-ylphenyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-2-(2-propan-2-ylphenyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.
What is the InChIKey of ethyl 4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-2-(2-propan-2-ylphenyl)pyrimidine-5-carboxylate?
The InChIKey is QTQQWDXQIQFQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2/c1-5-38-27(37)22-15-33-24(21-9-7-6-8-20(21)17(2)3)35-25(22)32-14-18-10-12-19(13-11-18)26-34-23(16-36(26)4)28(29,30)31/h6-13,15-17H,5,14H2,1-4H3,(H,32,33,35).
What are the key properties of ethyl 4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-2-(2-propan-2-ylphenyl)pyrimidine-5-carboxylate?
ethyl 4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-2-(2-propan-2-ylphenyl)pyrimidine-5-carboxylate has a molecular weight of 523.56 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-2-(2-propan-2-ylphenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 165406197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).