ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate;1-[3-(trifluoromethyl)phenyl]cyclopropan-1-amine;hydrochloride

C35H35Cl2F6N5O4 — CID 157326936

IUPACethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate;1-[3-(trifluoromethyl)phenyl]cyclopropan-1-amine;hydrochloride
SMILESCCOC(=O)c1cnc(CC2(c3cccc(C(F)(F)F)c3)CC2)nc1.CCOC(=O)c1cnc(Cl)nc1.Cl.NC1(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H17F3N2O2.C10H10F3N.C7H7ClN2O2.ClH/c1-2-25-16(24)12-10-22-15(23-11-12)9-17(6-7-17)13-4-3-5-14(8-13)18(19,20)21;11-10(12,13)8-3-1-2-7(6-8)9(14)4-5-9;1-2-12-6(11)5-3-9-7(8)10-4-5;/h3-5,8,10-11H,2,6-7,9H2,1H3;1-3,6H,4-5,14H2;3-4H,2H2,1H3;1H
InChIKeyZYNVETCJKNKOPG-UHFFFAOYSA-N
MW774.59 g/mol
LogP8.33
Rot. Bonds8

About ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate;1-[3-(trifluoromethyl)phenyl]cyclopropan-1-amine;hydrochloride

ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate;1-[3-(trifluoromethyl)phenyl]cyclopropan-1-amine;hydrochloride (PubChem CID 157326936) has the molecular formula C35H35Cl2F6N5O4 and a molecular weight of 774.59 g/mol. Its IUPAC name is ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate;1-[3-(trifluoromethyl)phenyl]cyclopropan-1-amine;hydrochloride.

Molecular Properties

Compound Nameethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate;1-[3-(trifluoromethyl)phenyl]cyclopropan-1-amine;hydrochloride
PubChem CID157326936
Molecular FormulaC35H35Cl2F6N5O4
Molecular Weight774.59 g/mol
Exact Mass773.20
IUPAC Nameethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate;1-[3-(trifluoromethyl)phenyl]cyclopropan-1-amine;hydrochloride
SMILESCCOC(=O)c1cnc(CC2(c3cccc(C(F)(F)F)c3)CC2)nc1.CCOC(=O)c1cnc(Cl)nc1.Cl.NC1(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H17F3N2O2.C10H10F3N.C7H7ClN2O2.ClH/c1-2-25-16(24)12-10-22-15(23-11-12)9-17(6-7-17)13-4-3-5-14(8-13)18(19,20)21;11-10(12,13)8-3-1-2-7(6-8)9(14)4-5-9;1-2-12-6(11)5-3-9-7(8)10-4-5;/h3-5,8,10-11H,2,6-7,9H2,1H3;1-3,6H,4-5,14H2;3-4H,2H2,1H3;1H
InChIKeyZYNVETCJKNKOPG-UHFFFAOYSA-N
XLogP8.33
TPSA130.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.59
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate;1-[3-(trifluoromethyl)phenyl]cyclopropan-1-amine;hydrochloride?
The IUPAC name of ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate;1-[3-(trifluoromethyl)phenyl]cyclopropan-1-amine;hydrochloride (CID 157326936) is ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate;1-[3-(trifluoromethyl)phenyl]cyclopropan-1-amine;hydrochloride.
What is the SMILES notation for ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate;1-[3-(trifluoromethyl)phenyl]cyclopropan-1-amine;hydrochloride?
The canonical SMILES for ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate;1-[3-(trifluoromethyl)phenyl]cyclopropan-1-amine;hydrochloride is CCOC(=O)c1cnc(CC2(c3cccc(C(F)(F)F)c3)CC2)nc1.CCOC(=O)c1cnc(Cl)nc1.Cl.NC1(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate;1-[3-(trifluoromethyl)phenyl]cyclopropan-1-amine;hydrochloride?
The InChIKey is ZYNVETCJKNKOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O2.C10H10F3N.C7H7ClN2O2.ClH/c1-2-25-16(24)12-10-22-15(23-11-12)9-17(6-7-17)13-4-3-5-14(8-13)18(19,20)21;11-10(12,13)8-3-1-2-7(6-8)9(14)4-5-9;1-2-12-6(11)5-3-9-7(8)10-4-5;/h3-5,8,10-11H,2,6-7,9H2,1H3;1-3,6H,4-5,14H2;3-4H,2H2,1H3;1H.
What are the key properties of ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate;1-[3-(trifluoromethyl)phenyl]cyclopropan-1-amine;hydrochloride?
ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate;1-[3-(trifluoromethyl)phenyl]cyclopropan-1-amine;hydrochloride has a molecular weight of 774.59 g/mol, XLogP of 8.33, 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-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]pyrimidine-5-carboxylate;1-[3-(trifluoromethyl)phenyl]cyclopropan-1-amine;hydrochloride is sourced from PubChem (CID 157326936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).