ethyl 4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-2-(2-propan-2-yl-3-pyridinyl)pyrimidine-5-carboxylate

C27H27F3N6O2 — CID 165406233

IUPACethyl 4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-2-(2-propan-2-yl-3-pyridinyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccnc2C(C)C)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C27H27F3N6O2/c1-5-38-26(37)20-14-33-23(19-7-6-12-31-22(19)16(2)3)35-24(20)32-13-17-8-10-18(11-9-17)25-34-21(15-36(25)4)27(28,29)30/h6-12,14-16H,5,13H2,1-4H3,(H,32,33,35)
InChIKeyWUAODRXQJHIMTC-UHFFFAOYSA-N
MW524.55 g/mol
LogP5.87
Rot. Bonds8

About ethyl 4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-2-(2-propan-2-yl-3-pyridinyl)pyrimidine-5-carboxylate

ethyl 4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-2-(2-propan-2-yl-3-pyridinyl)pyrimidine-5-carboxylate (PubChem CID 165406233) has the molecular formula C27H27F3N6O2 and a molecular weight of 524.55 g/mol. Its IUPAC name is ethyl 4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-2-(2-propan-2-yl-3-pyridinyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-2-(2-propan-2-yl-3-pyridinyl)pyrimidine-5-carboxylate
PubChem CID165406233
Molecular FormulaC27H27F3N6O2
Molecular Weight524.55 g/mol
Exact Mass524.21
IUPAC Nameethyl 4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-2-(2-propan-2-yl-3-pyridinyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccnc2C(C)C)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C27H27F3N6O2/c1-5-38-26(37)20-14-33-23(19-7-6-12-31-22(19)16(2)3)35-24(20)32-13-17-8-10-18(11-9-17)25-34-21(15-36(25)4)27(28,29)30/h6-12,14-16H,5,13H2,1-4H3,(H,32,33,35)
InChIKeyWUAODRXQJHIMTC-UHFFFAOYSA-N
XLogP5.87
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-yl-3-pyridinyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-2-(2-propan-2-yl-3-pyridinyl)pyrimidine-5-carboxylate (CID 165406233) is ethyl 4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-2-(2-propan-2-yl-3-pyridinyl)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-yl-3-pyridinyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-2-(2-propan-2-yl-3-pyridinyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cccnc2C(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-yl-3-pyridinyl)pyrimidine-5-carboxylate?
The InChIKey is WUAODRXQJHIMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O2/c1-5-38-26(37)20-14-33-23(19-7-6-12-31-22(19)16(2)3)35-24(20)32-13-17-8-10-18(11-9-17)25-34-21(15-36(25)4)27(28,29)30/h6-12,14-16H,5,13H2,1-4H3,(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-yl-3-pyridinyl)pyrimidine-5-carboxylate?
ethyl 4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-2-(2-propan-2-yl-3-pyridinyl)pyrimidine-5-carboxylate has a molecular weight of 524.55 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-yl-3-pyridinyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 165406233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).