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

C21H23ClF3N5O2 — CID 165406200

IUPACethane;ethyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate
SMILESCC.CCOC(=O)c1cnc(Cl)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C19H17ClF3N5O2.C2H6/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;1-2/h4-7,9-10H,3,8H2,1-2H3,(H,24,25,27);1-2H3
InChIKeyPOSCRVSUTPJPRM-UHFFFAOYSA-N
MW469.90 g/mol
LogP5.36
Rot. Bonds6

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

ethane;ethyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate (PubChem CID 165406200) has the molecular formula C21H23ClF3N5O2 and a molecular weight of 469.90 g/mol. Its IUPAC name is ethane;ethyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate
PubChem CID165406200
Molecular FormulaC21H23ClF3N5O2
Molecular Weight469.90 g/mol
Exact Mass469.15
IUPAC Nameethane;ethyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate
SMILESCC.CCOC(=O)c1cnc(Cl)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C19H17ClF3N5O2.C2H6/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;1-2/h4-7,9-10H,3,8H2,1-2H3,(H,24,25,27);1-2H3
InChIKeyPOSCRVSUTPJPRM-UHFFFAOYSA-N
XLogP5.36
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.90
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethane;ethyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate (CID 165406200) is ethane;ethyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethane;ethyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethane;ethyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate is CC.CCOC(=O)c1cnc(Cl)nc1NCc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.
What is the InChIKey of ethane;ethyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate?
The InChIKey is POSCRVSUTPJPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3N5O2.C2H6/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;1-2/h4-7,9-10H,3,8H2,1-2H3,(H,24,25,27);1-2H3.
What are the key properties of ethane;ethyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate?
ethane;ethyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate has a molecular weight of 469.90 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-chloro-4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 165406200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).