ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[2-(trifluoromethyl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;methane;1-[2-(trifluoromethyl)phenyl]cyclobutan-1-amine;hydrochloride

C38H43Cl2F6N5O4 — CID 157245244

IUPACethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[2-(trifluoromethyl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;methane;1-[2-(trifluoromethyl)phenyl]cyclobutan-1-amine;hydrochloride
SMILESC.CCOC(=O)c1cnc(CC2(c3ccccc3C(F)(F)F)CCC2)nc1.CCOC(=O)c1cnc(Cl)nc1.Cl.NC1(c2ccccc2C(F)(F)F)CCC1
InChIInChI=1S/C19H19F3N2O2.C11H12F3N.C7H7ClN2O2.CH4.ClH/c1-2-26-17(25)13-11-23-16(24-12-13)10-18(8-5-9-18)14-6-3-4-7-15(14)19(20,21)22;12-11(13,14)9-5-2-1-4-8(9)10(15)6-3-7-10;1-2-12-6(11)5-3-9-7(8)10-4-5;;/h3-4,6-7,11-12H,2,5,8-10H2,1H3;1-2,4-5H,3,6-7,15H2;3-4H,2H2,1H3;1H4;1H
InChIKeyUIRMMSQSFUIEGC-UHFFFAOYSA-N
MW818.69 g/mol
LogP9.74
Rot. Bonds8

About ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[2-(trifluoromethyl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;methane;1-[2-(trifluoromethyl)phenyl]cyclobutan-1-amine;hydrochloride

ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[2-(trifluoromethyl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;methane;1-[2-(trifluoromethyl)phenyl]cyclobutan-1-amine;hydrochloride (PubChem CID 157245244) has the molecular formula C38H43Cl2F6N5O4 and a molecular weight of 818.69 g/mol. Its IUPAC name is ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[2-(trifluoromethyl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;methane;1-[2-(trifluoromethyl)phenyl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Nameethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[2-(trifluoromethyl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;methane;1-[2-(trifluoromethyl)phenyl]cyclobutan-1-amine;hydrochloride
PubChem CID157245244
Molecular FormulaC38H43Cl2F6N5O4
Molecular Weight818.69 g/mol
Exact Mass817.26
IUPAC Nameethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[2-(trifluoromethyl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;methane;1-[2-(trifluoromethyl)phenyl]cyclobutan-1-amine;hydrochloride
SMILESC.CCOC(=O)c1cnc(CC2(c3ccccc3C(F)(F)F)CCC2)nc1.CCOC(=O)c1cnc(Cl)nc1.Cl.NC1(c2ccccc2C(F)(F)F)CCC1
InChIInChI=1S/C19H19F3N2O2.C11H12F3N.C7H7ClN2O2.CH4.ClH/c1-2-26-17(25)13-11-23-16(24-12-13)10-18(8-5-9-18)14-6-3-4-7-15(14)19(20,21)22;12-11(13,14)9-5-2-1-4-8(9)10(15)6-3-7-10;1-2-12-6(11)5-3-9-7(8)10-4-5;;/h3-4,6-7,11-12H,2,5,8-10H2,1H3;1-2,4-5H,3,6-7,15H2;3-4H,2H2,1H3;1H4;1H
InChIKeyUIRMMSQSFUIEGC-UHFFFAOYSA-N
XLogP9.74
TPSA130.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.69
LogP ≤ 59.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[2-(trifluoromethyl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;methane;1-[2-(trifluoromethyl)phenyl]cyclobutan-1-amine;hydrochloride 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-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[2-(trifluoromethyl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;methane;1-[2-(trifluoromethyl)phenyl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[2-(trifluoromethyl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;methane;1-[2-(trifluoromethyl)phenyl]cyclobutan-1-amine;hydrochloride (CID 157245244) is ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[2-(trifluoromethyl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;methane;1-[2-(trifluoromethyl)phenyl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[2-(trifluoromethyl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;methane;1-[2-(trifluoromethyl)phenyl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[2-(trifluoromethyl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;methane;1-[2-(trifluoromethyl)phenyl]cyclobutan-1-amine;hydrochloride is C.CCOC(=O)c1cnc(CC2(c3ccccc3C(F)(F)F)CCC2)nc1.CCOC(=O)c1cnc(Cl)nc1.Cl.NC1(c2ccccc2C(F)(F)F)CCC1.
What is the InChIKey of ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[2-(trifluoromethyl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;methane;1-[2-(trifluoromethyl)phenyl]cyclobutan-1-amine;hydrochloride?
The InChIKey is UIRMMSQSFUIEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O2.C11H12F3N.C7H7ClN2O2.CH4.ClH/c1-2-26-17(25)13-11-23-16(24-12-13)10-18(8-5-9-18)14-6-3-4-7-15(14)19(20,21)22;12-11(13,14)9-5-2-1-4-8(9)10(15)6-3-7-10;1-2-12-6(11)5-3-9-7(8)10-4-5;;/h3-4,6-7,11-12H,2,5,8-10H2,1H3;1-2,4-5H,3,6-7,15H2;3-4H,2H2,1H3;1H4;1H.
What are the key properties of ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[2-(trifluoromethyl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;methane;1-[2-(trifluoromethyl)phenyl]cyclobutan-1-amine;hydrochloride?
ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[2-(trifluoromethyl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;methane;1-[2-(trifluoromethyl)phenyl]cyclobutan-1-amine;hydrochloride has a molecular weight of 818.69 g/mol, XLogP of 9.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[2-(trifluoromethyl)phenyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;methane;1-[2-(trifluoromethyl)phenyl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 157245244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).