ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylcyclopentyl)methyl]pyrimidine-5-carboxylate;1-phenylcyclopentan-1-amine;hydrochloride

C37H45Cl2N5O4 — CID 158541933

IUPACethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylcyclopentyl)methyl]pyrimidine-5-carboxylate;1-phenylcyclopentan-1-amine;hydrochloride
SMILESCCOC(=O)c1cnc(CC2(c3ccccc3)CCCC2)nc1.CCOC(=O)c1cnc(Cl)nc1.Cl.NC1(c2ccccc2)CCCC1
InChIInChI=1S/C19H22N2O2.C11H15N.C7H7ClN2O2.ClH/c1-2-23-18(22)15-13-20-17(21-14-15)12-19(10-6-7-11-19)16-8-4-3-5-9-16;12-11(8-4-5-9-11)10-6-2-1-3-7-10;1-2-12-6(11)5-3-9-7(8)10-4-5;/h3-5,8-9,13-14H,2,6-7,10-12H2,1H3;1-3,6-7H,4-5,8-9,12H2;3-4H,2H2,1H3;1H
InChIKeyAOFGUMBPBGTDRU-UHFFFAOYSA-N
MW694.70 g/mol
LogP7.85
Rot. Bonds8

About ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylcyclopentyl)methyl]pyrimidine-5-carboxylate;1-phenylcyclopentan-1-amine;hydrochloride

ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylcyclopentyl)methyl]pyrimidine-5-carboxylate;1-phenylcyclopentan-1-amine;hydrochloride (PubChem CID 158541933) has the molecular formula C37H45Cl2N5O4 and a molecular weight of 694.70 g/mol. Its IUPAC name is ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylcyclopentyl)methyl]pyrimidine-5-carboxylate;1-phenylcyclopentan-1-amine;hydrochloride.

Molecular Properties

Compound Nameethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylcyclopentyl)methyl]pyrimidine-5-carboxylate;1-phenylcyclopentan-1-amine;hydrochloride
PubChem CID158541933
Molecular FormulaC37H45Cl2N5O4
Molecular Weight694.70 g/mol
Exact Mass693.28
IUPAC Nameethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylcyclopentyl)methyl]pyrimidine-5-carboxylate;1-phenylcyclopentan-1-amine;hydrochloride
SMILESCCOC(=O)c1cnc(CC2(c3ccccc3)CCCC2)nc1.CCOC(=O)c1cnc(Cl)nc1.Cl.NC1(c2ccccc2)CCCC1
InChIInChI=1S/C19H22N2O2.C11H15N.C7H7ClN2O2.ClH/c1-2-23-18(22)15-13-20-17(21-14-15)12-19(10-6-7-11-19)16-8-4-3-5-9-16;12-11(8-4-5-9-11)10-6-2-1-3-7-10;1-2-12-6(11)5-3-9-7(8)10-4-5;/h3-5,8-9,13-14H,2,6-7,10-12H2,1H3;1-3,6-7H,4-5,8-9,12H2;3-4H,2H2,1H3;1H
InChIKeyAOFGUMBPBGTDRU-UHFFFAOYSA-N
XLogP7.85
TPSA130.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.70
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylcyclopentyl)methyl]pyrimidine-5-carboxylate;1-phenylcyclopentan-1-amine;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(1-phenylcyclopropyl)methyl]pyrimidine-5-carboxylate
CID 159864160
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
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 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]methyl]pyrimidine-5-carboxylate
CID 158684057
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
1-[2-[(1,4-diphenylpiperidin-4-yl)methyl]pyrimidin-5-yl]-2-hydroxyethanone;ethyl 2-[(1,4-diphenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;ethyl 2-[(4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate
CID 158186500
ethyl 2-[(1-phenylcyclopropyl)amino]pyrimidine-5-carboxylate;molecular hydrogen
CID 145295764
2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid
CID 159705164
2-amino-1-[2-[[1-(3-methylphenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone
CID 157226916
ethyl 2-[(1-acetyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate
CID 118016639
ethyl 4-[(1-phenylcyclohexyl)methylcarbamoylamino]benzoate
CID 14977501
ethyl 5-[(1-phenylcyclopentyl)amino]pyridine-3-carboxylate
CID 110453107

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylcyclopentyl)methyl]pyrimidine-5-carboxylate;1-phenylcyclopentan-1-amine;hydrochloride?
The IUPAC name of ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylcyclopentyl)methyl]pyrimidine-5-carboxylate;1-phenylcyclopentan-1-amine;hydrochloride (CID 158541933) is ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylcyclopentyl)methyl]pyrimidine-5-carboxylate;1-phenylcyclopentan-1-amine;hydrochloride.
What is the SMILES notation for ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylcyclopentyl)methyl]pyrimidine-5-carboxylate;1-phenylcyclopentan-1-amine;hydrochloride?
The canonical SMILES for ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylcyclopentyl)methyl]pyrimidine-5-carboxylate;1-phenylcyclopentan-1-amine;hydrochloride is CCOC(=O)c1cnc(CC2(c3ccccc3)CCCC2)nc1.CCOC(=O)c1cnc(Cl)nc1.Cl.NC1(c2ccccc2)CCCC1.
What is the InChIKey of ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylcyclopentyl)methyl]pyrimidine-5-carboxylate;1-phenylcyclopentan-1-amine;hydrochloride?
The InChIKey is AOFGUMBPBGTDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2.C11H15N.C7H7ClN2O2.ClH/c1-2-23-18(22)15-13-20-17(21-14-15)12-19(10-6-7-11-19)16-8-4-3-5-9-16;12-11(8-4-5-9-11)10-6-2-1-3-7-10;1-2-12-6(11)5-3-9-7(8)10-4-5;/h3-5,8-9,13-14H,2,6-7,10-12H2,1H3;1-3,6-7H,4-5,8-9,12H2;3-4H,2H2,1H3;1H.
What are the key properties of ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylcyclopentyl)methyl]pyrimidine-5-carboxylate;1-phenylcyclopentan-1-amine;hydrochloride?
ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylcyclopentyl)methyl]pyrimidine-5-carboxylate;1-phenylcyclopentan-1-amine;hydrochloride has a molecular weight of 694.70 g/mol, XLogP of 7.85, 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-phenylcyclopentyl)methyl]pyrimidine-5-carboxylate;1-phenylcyclopentan-1-amine;hydrochloride is sourced from PubChem (CID 158541933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).