ethyl 2-[[1-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate;propyl 2-chloropyrimidine-5-carboxylate

C26H27ClF3N5O5 — CID 145295771

IUPACethyl 2-[[1-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate;propyl 2-chloropyrimidine-5-carboxylate
SMILESCCCOC(=O)c1cnc(Cl)nc1.CCOC(=O)c1cnc(NC2(c3ccc(OC(F)(F)F)cc3)CCC2)nc1
InChIInChI=1S/C18H18F3N3O3.C8H9ClN2O2/c1-2-26-15(25)12-10-22-16(23-11-12)24-17(8-3-9-17)13-4-6-14(7-5-13)27-18(19,20)21;1-2-3-13-7(12)6-4-10-8(9)11-5-6/h4-7,10-11H,2-3,8-9H2,1H3,(H,22,23,24);4-5H,2-3H2,1H3
InChIKeyQSOYRWSZFRSFPE-UHFFFAOYSA-N
MW581.98 g/mol
LogP5.74
Rot. Bonds9

About ethyl 2-[[1-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate;propyl 2-chloropyrimidine-5-carboxylate

ethyl 2-[[1-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate;propyl 2-chloropyrimidine-5-carboxylate (PubChem CID 145295771) has the molecular formula C26H27ClF3N5O5 and a molecular weight of 581.98 g/mol. Its IUPAC name is ethyl 2-[[1-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate;propyl 2-chloropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate;propyl 2-chloropyrimidine-5-carboxylate
PubChem CID145295771
Molecular FormulaC26H27ClF3N5O5
Molecular Weight581.98 g/mol
Exact Mass581.17
IUPAC Nameethyl 2-[[1-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate;propyl 2-chloropyrimidine-5-carboxylate
SMILESCCCOC(=O)c1cnc(Cl)nc1.CCOC(=O)c1cnc(NC2(c3ccc(OC(F)(F)F)cc3)CCC2)nc1
InChIInChI=1S/C18H18F3N3O3.C8H9ClN2O2/c1-2-26-15(25)12-10-22-16(23-11-12)24-17(8-3-9-17)13-4-6-14(7-5-13)27-18(19,20)21;1-2-3-13-7(12)6-4-10-8(9)11-5-6/h4-7,10-11H,2-3,8-9H2,1H3,(H,22,23,24);4-5H,2-3H2,1H3
InChIKeyQSOYRWSZFRSFPE-UHFFFAOYSA-N
XLogP5.74
TPSA125.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.98
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[1-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate;propyl 2-chloropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 2-[[1-(4-bromophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 129032933
ethyl 2-[[1-(4-methoxyphenyl)cyclopropyl]amino]pyrimidine-5-carboxylate
CID 129033011
ethane;ethyl 2-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carboxylate
CID 145295737
ethyl 2-[(1-phenylcyclopropyl)amino]pyrimidine-5-carboxylate;molecular hydrogen
CID 145295764
ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 129033000
ethane;ethyl 2-[[1-(2,3-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 145295552
ethyl 2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 129033012
ethyl 2-[(1-acetyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate
CID 118016639
ethyl 2-[[1-[4-(1-benzoyloxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate
CID 147620478
ethyl 6-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 56526112
ethane;2-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carbohydrazide
CID 145295636
2-methyl-6-oxo-N-[1-[4-(trifluoromethoxy)phenyl]cyclobutyl]-1H-pyrimidine-4-carboxamide
CID 137126245

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate;propyl 2-chloropyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[1-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate;propyl 2-chloropyrimidine-5-carboxylate (CID 145295771) is ethyl 2-[[1-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate;propyl 2-chloropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate;propyl 2-chloropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[1-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate;propyl 2-chloropyrimidine-5-carboxylate is CCCOC(=O)c1cnc(Cl)nc1.CCOC(=O)c1cnc(NC2(c3ccc(OC(F)(F)F)cc3)CCC2)nc1.
What is the InChIKey of ethyl 2-[[1-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate;propyl 2-chloropyrimidine-5-carboxylate?
The InChIKey is QSOYRWSZFRSFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3.C8H9ClN2O2/c1-2-26-15(25)12-10-22-16(23-11-12)24-17(8-3-9-17)13-4-6-14(7-5-13)27-18(19,20)21;1-2-3-13-7(12)6-4-10-8(9)11-5-6/h4-7,10-11H,2-3,8-9H2,1H3,(H,22,23,24);4-5H,2-3H2,1H3.
What are the key properties of ethyl 2-[[1-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate;propyl 2-chloropyrimidine-5-carboxylate?
ethyl 2-[[1-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate;propyl 2-chloropyrimidine-5-carboxylate has a molecular weight of 581.98 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate;propyl 2-chloropyrimidine-5-carboxylate is sourced from PubChem (CID 145295771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).