1-(2,4-difluorophenyl)cyclopropan-1-amine;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]pyrimidine-5-carboxylate;hydrochloride

C33H33Cl2F4N5O4 — CID 158097118

IUPAC1-(2,4-difluorophenyl)cyclopropan-1-amine;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]pyrimidine-5-carboxylate;hydrochloride
SMILESCCOC(=O)c1cnc(CC2(c3ccc(F)cc3F)CC2)nc1.CCOC(=O)c1cnc(Cl)nc1.Cl.NC1(c2ccc(F)cc2F)CC1
InChIInChI=1S/C17H16F2N2O2.C9H9F2N.C7H7ClN2O2.ClH/c1-2-23-16(22)11-9-20-15(21-10-11)8-17(5-6-17)13-4-3-12(18)7-14(13)19;10-6-1-2-7(8(11)5-6)9(12)3-4-9;1-2-12-6(11)5-3-9-7(8)10-4-5;/h3-4,7,9-10H,2,5-6,8H2,1H3;1-2,5H,3-4,12H2;3-4H,2H2,1H3;1H
InChIKeyYKJDPMVYEUHTQP-UHFFFAOYSA-N
MW710.56 g/mol
LogP6.85
Rot. Bonds8

About 1-(2,4-difluorophenyl)cyclopropan-1-amine;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]pyrimidine-5-carboxylate;hydrochloride

1-(2,4-difluorophenyl)cyclopropan-1-amine;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]pyrimidine-5-carboxylate;hydrochloride (PubChem CID 158097118) has the molecular formula C33H33Cl2F4N5O4 and a molecular weight of 710.56 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)cyclopropan-1-amine;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]pyrimidine-5-carboxylate;hydrochloride.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)cyclopropan-1-amine;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]pyrimidine-5-carboxylate;hydrochloride
PubChem CID158097118
Molecular FormulaC33H33Cl2F4N5O4
Molecular Weight710.56 g/mol
Exact Mass709.18
IUPAC Name1-(2,4-difluorophenyl)cyclopropan-1-amine;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]pyrimidine-5-carboxylate;hydrochloride
SMILESCCOC(=O)c1cnc(CC2(c3ccc(F)cc3F)CC2)nc1.CCOC(=O)c1cnc(Cl)nc1.Cl.NC1(c2ccc(F)cc2F)CC1
InChIInChI=1S/C17H16F2N2O2.C9H9F2N.C7H7ClN2O2.ClH/c1-2-23-16(22)11-9-20-15(21-10-11)8-17(5-6-17)13-4-3-12(18)7-14(13)19;10-6-1-2-7(8(11)5-6)9(12)3-4-9;1-2-12-6(11)5-3-9-7(8)10-4-5;/h3-4,7,9-10H,2,5-6,8H2,1H3;1-2,5H,3-4,12H2;3-4H,2H2,1H3;1H
InChIKeyYKJDPMVYEUHTQP-UHFFFAOYSA-N
XLogP6.85
TPSA130.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.56
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-(2,4-difluorophenyl)cyclopropan-1-amine;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]pyrimidine-5-carboxylate;hydrochloride with MolForge

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Related Compounds

ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylcyclopentyl)methyl]pyrimidine-5-carboxylate;1-phenylcyclopentan-1-amine;hydrochloride
CID 158541933
ethyl 2-[(1-phenylcyclopropyl)methyl]pyrimidine-5-carboxylate
CID 159864160
ethyl 2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 129033012
ethyl N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]carbamate
CID 110479352
ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-[(4-methylphenyl)sulfonylmethyl]cyclobutyl]methyl]pyrimidine-5-carboxylate;1-[(4-methylphenyl)sulfonylmethyl]cyclobutan-1-amine;hydrochloride
CID 159917355
ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]methyl]pyrimidine-5-carboxylate
CID 158684057
2-amino-1-[2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;ethyl 2-[[1-(2-methylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate
CID 160810535
ethyl 6-[(2,4-difluorophenyl)methylamino]pyridine-3-carboxylate
CID 62048016
ethyl 2-(4-chloro-2-methylphenyl)pyrimidine-5-carboxylate
CID 174521887
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
N-[2-[2-[[1-(2-chloro-4-fluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide
CID 159016659
ethyl 5-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate
CID 77174619

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)cyclopropan-1-amine;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]pyrimidine-5-carboxylate;hydrochloride?
The IUPAC name of 1-(2,4-difluorophenyl)cyclopropan-1-amine;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]pyrimidine-5-carboxylate;hydrochloride (CID 158097118) is 1-(2,4-difluorophenyl)cyclopropan-1-amine;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]pyrimidine-5-carboxylate;hydrochloride.
What is the SMILES notation for 1-(2,4-difluorophenyl)cyclopropan-1-amine;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]pyrimidine-5-carboxylate;hydrochloride?
The canonical SMILES for 1-(2,4-difluorophenyl)cyclopropan-1-amine;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]pyrimidine-5-carboxylate;hydrochloride is CCOC(=O)c1cnc(CC2(c3ccc(F)cc3F)CC2)nc1.CCOC(=O)c1cnc(Cl)nc1.Cl.NC1(c2ccc(F)cc2F)CC1.
What is the InChIKey of 1-(2,4-difluorophenyl)cyclopropan-1-amine;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]pyrimidine-5-carboxylate;hydrochloride?
The InChIKey is YKJDPMVYEUHTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O2.C9H9F2N.C7H7ClN2O2.ClH/c1-2-23-16(22)11-9-20-15(21-10-11)8-17(5-6-17)13-4-3-12(18)7-14(13)19;10-6-1-2-7(8(11)5-6)9(12)3-4-9;1-2-12-6(11)5-3-9-7(8)10-4-5;/h3-4,7,9-10H,2,5-6,8H2,1H3;1-2,5H,3-4,12H2;3-4H,2H2,1H3;1H.
What are the key properties of 1-(2,4-difluorophenyl)cyclopropan-1-amine;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]pyrimidine-5-carboxylate;hydrochloride?
1-(2,4-difluorophenyl)cyclopropan-1-amine;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]pyrimidine-5-carboxylate;hydrochloride has a molecular weight of 710.56 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)cyclopropan-1-amine;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]pyrimidine-5-carboxylate;hydrochloride is sourced from PubChem (CID 158097118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).