ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate;1-(4-piperidin-1-ylphenyl)cyclobutan-1-amine;hydrochloride

C45H59Cl2N7O4 — CID 158212732

IUPACethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate;1-(4-piperidin-1-ylphenyl)cyclobutan-1-amine;hydrochloride
SMILESCCOC(=O)c1cnc(CC2(c3ccc(N4CCCCC4)cc3)CCC2)nc1.CCOC(=O)c1cnc(Cl)nc1.Cl.NC1(c2ccc(N3CCCCC3)cc2)CCC1
InChIInChI=1S/C23H29N3O2.C15H22N2.C7H7ClN2O2.ClH/c1-2-28-22(27)18-16-24-21(25-17-18)15-23(11-6-12-23)19-7-9-20(10-8-19)26-13-4-3-5-14-26;16-15(9-4-10-15)13-5-7-14(8-6-13)17-11-2-1-3-12-17;1-2-12-6(11)5-3-9-7(8)10-4-5;/h7-10,16-17H,2-6,11-15H2,1H3;5-8H,1-4,9-12,16H2;3-4H,2H2,1H3;1H
InChIKeyOYCBJCNQRPDSKM-UHFFFAOYSA-N
MW832.92 g/mol
LogP9.05
Rot. Bonds10

About ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate;1-(4-piperidin-1-ylphenyl)cyclobutan-1-amine;hydrochloride

ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate;1-(4-piperidin-1-ylphenyl)cyclobutan-1-amine;hydrochloride (PubChem CID 158212732) has the molecular formula C45H59Cl2N7O4 and a molecular weight of 832.92 g/mol. Its IUPAC name is ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate;1-(4-piperidin-1-ylphenyl)cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Nameethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate;1-(4-piperidin-1-ylphenyl)cyclobutan-1-amine;hydrochloride
PubChem CID158212732
Molecular FormulaC45H59Cl2N7O4
Molecular Weight832.92 g/mol
Exact Mass831.40
IUPAC Nameethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate;1-(4-piperidin-1-ylphenyl)cyclobutan-1-amine;hydrochloride
SMILESCCOC(=O)c1cnc(CC2(c3ccc(N4CCCCC4)cc3)CCC2)nc1.CCOC(=O)c1cnc(Cl)nc1.Cl.NC1(c2ccc(N3CCCCC3)cc2)CCC1
InChIInChI=1S/C23H29N3O2.C15H22N2.C7H7ClN2O2.ClH/c1-2-28-22(27)18-16-24-21(25-17-18)15-23(11-6-12-23)19-7-9-20(10-8-19)26-13-4-3-5-14-26;16-15(9-4-10-15)13-5-7-14(8-6-13)17-11-2-1-3-12-17;1-2-12-6(11)5-3-9-7(8)10-4-5;/h7-10,16-17H,2-6,11-15H2,1H3;5-8H,1-4,9-12,16H2;3-4H,2H2,1H3;1H
InChIKeyOYCBJCNQRPDSKM-UHFFFAOYSA-N
XLogP9.05
TPSA136.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.92
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate;1-(4-piperidin-1-ylphenyl)cyclobutan-1-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate;1-(4-piperidin-1-ylphenyl)cyclobutan-1-amine;hydrochloride?
The IUPAC name of ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate;1-(4-piperidin-1-ylphenyl)cyclobutan-1-amine;hydrochloride (CID 158212732) is ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate;1-(4-piperidin-1-ylphenyl)cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate;1-(4-piperidin-1-ylphenyl)cyclobutan-1-amine;hydrochloride?
The canonical SMILES for ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate;1-(4-piperidin-1-ylphenyl)cyclobutan-1-amine;hydrochloride is CCOC(=O)c1cnc(CC2(c3ccc(N4CCCCC4)cc3)CCC2)nc1.CCOC(=O)c1cnc(Cl)nc1.Cl.NC1(c2ccc(N3CCCCC3)cc2)CCC1.
What is the InChIKey of ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate;1-(4-piperidin-1-ylphenyl)cyclobutan-1-amine;hydrochloride?
The InChIKey is OYCBJCNQRPDSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2.C15H22N2.C7H7ClN2O2.ClH/c1-2-28-22(27)18-16-24-21(25-17-18)15-23(11-6-12-23)19-7-9-20(10-8-19)26-13-4-3-5-14-26;16-15(9-4-10-15)13-5-7-14(8-6-13)17-11-2-1-3-12-17;1-2-12-6(11)5-3-9-7(8)10-4-5;/h7-10,16-17H,2-6,11-15H2,1H3;5-8H,1-4,9-12,16H2;3-4H,2H2,1H3;1H.
What are the key properties of ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate;1-(4-piperidin-1-ylphenyl)cyclobutan-1-amine;hydrochloride?
ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate;1-(4-piperidin-1-ylphenyl)cyclobutan-1-amine;hydrochloride has a molecular weight of 832.92 g/mol, XLogP of 9.05, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(4-piperidin-1-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate;1-(4-piperidin-1-ylphenyl)cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 158212732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).