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

C43H54ClN7O6 — CID 159441681

IUPACethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(4-morpholin-4-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate;1-(4-morpholin-4-ylphenyl)cyclobutan-1-amine
SMILESCCOC(=O)c1cnc(CC2(c3ccc(N4CCOCC4)cc3)CCC2)nc1.CCOC(=O)c1cnc(Cl)nc1.NC1(c2ccc(N3CCOCC3)cc2)CCC1
InChIInChI=1S/C22H27N3O3.C14H20N2O.C7H7ClN2O2/c1-2-28-21(26)17-15-23-20(24-16-17)14-22(8-3-9-22)18-4-6-19(7-5-18)25-10-12-27-13-11-25;15-14(6-1-7-14)12-2-4-13(5-3-12)16-8-10-17-11-9-16;1-2-12-6(11)5-3-9-7(8)10-4-5/h4-7,15-16H,2-3,8-14H2,1H3;2-5H,1,6-11,15H2;3-4H,2H2,1H3
InChIKeyLSGFLMXZRILFSY-UHFFFAOYSA-N
MW800.40 g/mol
LogP6.32
Rot. Bonds10

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

ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(4-morpholin-4-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate;1-(4-morpholin-4-ylphenyl)cyclobutan-1-amine (PubChem CID 159441681) has the molecular formula C43H54ClN7O6 and a molecular weight of 800.40 g/mol. Its IUPAC name is ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(4-morpholin-4-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate;1-(4-morpholin-4-ylphenyl)cyclobutan-1-amine.

Molecular Properties

Compound Nameethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(4-morpholin-4-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate;1-(4-morpholin-4-ylphenyl)cyclobutan-1-amine
PubChem CID159441681
Molecular FormulaC43H54ClN7O6
Molecular Weight800.40 g/mol
Exact Mass799.38
IUPAC Nameethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(4-morpholin-4-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate;1-(4-morpholin-4-ylphenyl)cyclobutan-1-amine
SMILESCCOC(=O)c1cnc(CC2(c3ccc(N4CCOCC4)cc3)CCC2)nc1.CCOC(=O)c1cnc(Cl)nc1.NC1(c2ccc(N3CCOCC3)cc2)CCC1
InChIInChI=1S/C22H27N3O3.C14H20N2O.C7H7ClN2O2/c1-2-28-21(26)17-15-23-20(24-16-17)14-22(8-3-9-22)18-4-6-19(7-5-18)25-10-12-27-13-11-25;15-14(6-1-7-14)12-2-4-13(5-3-12)16-8-10-17-11-9-16;1-2-12-6(11)5-3-9-7(8)10-4-5/h4-7,15-16H,2-3,8-14H2,1H3;2-5H,1,6-11,15H2;3-4H,2H2,1H3
InChIKeyLSGFLMXZRILFSY-UHFFFAOYSA-N
XLogP6.32
TPSA155.12 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.40
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(4-morpholin-4-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate;1-(4-morpholin-4-ylphenyl)cyclobutan-1-amine?
The IUPAC name of ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(4-morpholin-4-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate;1-(4-morpholin-4-ylphenyl)cyclobutan-1-amine (CID 159441681) is ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(4-morpholin-4-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate;1-(4-morpholin-4-ylphenyl)cyclobutan-1-amine.
What is the SMILES notation for ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(4-morpholin-4-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate;1-(4-morpholin-4-ylphenyl)cyclobutan-1-amine?
The canonical SMILES for ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(4-morpholin-4-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate;1-(4-morpholin-4-ylphenyl)cyclobutan-1-amine is CCOC(=O)c1cnc(CC2(c3ccc(N4CCOCC4)cc3)CCC2)nc1.CCOC(=O)c1cnc(Cl)nc1.NC1(c2ccc(N3CCOCC3)cc2)CCC1.
What is the InChIKey of ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(4-morpholin-4-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate;1-(4-morpholin-4-ylphenyl)cyclobutan-1-amine?
The InChIKey is LSGFLMXZRILFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3.C14H20N2O.C7H7ClN2O2/c1-2-28-21(26)17-15-23-20(24-16-17)14-22(8-3-9-22)18-4-6-19(7-5-18)25-10-12-27-13-11-25;15-14(6-1-7-14)12-2-4-13(5-3-12)16-8-10-17-11-9-16;1-2-12-6(11)5-3-9-7(8)10-4-5/h4-7,15-16H,2-3,8-14H2,1H3;2-5H,1,6-11,15H2;3-4H,2H2,1H3.
What are the key properties of ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(4-morpholin-4-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate;1-(4-morpholin-4-ylphenyl)cyclobutan-1-amine?
ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(4-morpholin-4-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate;1-(4-morpholin-4-ylphenyl)cyclobutan-1-amine has a molecular weight of 800.40 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(4-morpholin-4-ylphenyl)cyclobutyl]methyl]pyrimidine-5-carboxylate;1-(4-morpholin-4-ylphenyl)cyclobutan-1-amine is sourced from PubChem (CID 159441681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).