ethyl 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate

C27H26F3N7O3 — CID 165401022

IUPACethyl 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2c(OC)ncnc2C2CC2)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C27H26F3N7O3/c1-4-40-26(38)18-12-32-23(20-21(16-9-10-16)33-14-34-25(20)39-3)36-22(18)31-11-15-5-7-17(8-6-15)24-35-19(13-37(24)2)27(28,29)30/h5-8,12-14,16H,4,9-11H2,1-3H3,(H,31,32,36)
InChIKeyUHQDUXMXISTZEG-UHFFFAOYSA-N
MW553.55 g/mol
LogP5.03
Rot. Bonds9

About ethyl 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate

ethyl 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate (PubChem CID 165401022) has the molecular formula C27H26F3N7O3 and a molecular weight of 553.55 g/mol. Its IUPAC name is ethyl 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate
PubChem CID165401022
Molecular FormulaC27H26F3N7O3
Molecular Weight553.55 g/mol
Exact Mass553.20
IUPAC Nameethyl 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2c(OC)ncnc2C2CC2)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C27H26F3N7O3/c1-4-40-26(38)18-12-32-23(20-21(16-9-10-16)33-14-34-25(20)39-3)36-22(18)31-11-15-5-7-17(8-6-15)24-35-19(13-37(24)2)27(28,29)30/h5-8,12-14,16H,4,9-11H2,1-3H3,(H,31,32,36)
InChIKeyUHQDUXMXISTZEG-UHFFFAOYSA-N
XLogP5.03
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.55
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate (CID 165401022) is ethyl 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2c(OC)ncnc2C2CC2)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.
What is the InChIKey of ethyl 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate?
The InChIKey is UHQDUXMXISTZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O3/c1-4-40-26(38)18-12-32-23(20-21(16-9-10-16)33-14-34-25(20)39-3)36-22(18)31-11-15-5-7-17(8-6-15)24-35-19(13-37(24)2)27(28,29)30/h5-8,12-14,16H,4,9-11H2,1-3H3,(H,31,32,36).
What are the key properties of ethyl 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate?
ethyl 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate has a molecular weight of 553.55 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 165401022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).