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

C19H17ClF3N5O2 — CID 165401021

IUPACethyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C19H17ClF3N5O2/c1-3-30-17(29)13-9-25-18(20)27-15(13)24-8-11-4-6-12(7-5-11)16-26-14(10-28(16)2)19(21,22)23/h4-7,9-10H,3,8H2,1-2H3,(H,24,25,27)
InChIKeyOZGMPNPXKUCNOJ-UHFFFAOYSA-N
MW439.83 g/mol
LogP4.34
Rot. Bonds6

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

ethyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate (PubChem CID 165401021) has the molecular formula C19H17ClF3N5O2 and a molecular weight of 439.83 g/mol. Its IUPAC name is ethyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate
PubChem CID165401021
Molecular FormulaC19H17ClF3N5O2
Molecular Weight439.83 g/mol
Exact Mass439.10
IUPAC Nameethyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C19H17ClF3N5O2/c1-3-30-17(29)13-9-25-18(20)27-15(13)24-8-11-4-6-12(7-5-11)16-26-14(10-28(16)2)19(21,22)23/h4-7,9-10H,3,8H2,1-2H3,(H,24,25,27)
InChIKeyOZGMPNPXKUCNOJ-UHFFFAOYSA-N
XLogP4.34
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.83
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate (CID 165401021) is ethyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Cl)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.
What is the InChIKey of ethyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate?
The InChIKey is OZGMPNPXKUCNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5O2/c1-3-30-17(29)13-9-25-18(20)27-15(13)24-8-11-4-6-12(7-5-11)16-26-14(10-28(16)2)19(21,22)23/h4-7,9-10H,3,8H2,1-2H3,(H,24,25,27).
What are the key properties of ethyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate?
ethyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate has a molecular weight of 439.83 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 165401021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).