ethyl 2-[[1-[4-(1-benzoyloxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate

C29H30N4O4 — CID 147620478

IUPACethyl 2-[[1-[4-(1-benzoyloxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2(c3ccc(C4=CCN(OC(=O)c5ccccc5)CC4)cc3)CCC2)nc1
InChIInChI=1S/C29H30N4O4/c1-2-36-26(34)24-19-30-28(31-20-24)32-29(15-6-16-29)25-11-9-21(10-12-25)22-13-17-33(18-14-22)37-27(35)23-7-4-3-5-8-23/h3-5,7-13,19-20H,2,6,14-18H2,1H3,(H,30,31,32)
InChIKeyGDTPTPPBBSUUJA-UHFFFAOYSA-N
MW498.58 g/mol
LogP5.01
Rot. Bonds8

About ethyl 2-[[1-[4-(1-benzoyloxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate

ethyl 2-[[1-[4-(1-benzoyloxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate (PubChem CID 147620478) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is ethyl 2-[[1-[4-(1-benzoyloxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[4-(1-benzoyloxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate
PubChem CID147620478
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Nameethyl 2-[[1-[4-(1-benzoyloxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2(c3ccc(C4=CCN(OC(=O)c5ccccc5)CC4)cc3)CCC2)nc1
InChIInChI=1S/C29H30N4O4/c1-2-36-26(34)24-19-30-28(31-20-24)32-29(15-6-16-29)25-11-9-21(10-12-25)22-13-17-33(18-14-22)37-27(35)23-7-4-3-5-8-23/h3-5,7-13,19-20H,2,6,14-18H2,1H3,(H,30,31,32)
InChIKeyGDTPTPPBBSUUJA-UHFFFAOYSA-N
XLogP5.01
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[1-[4-(1-benzoyloxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-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-phenylcyclopropyl)amino]pyrimidine-5-carboxylate;molecular hydrogen
CID 145295764
ethyl 2-[(1-acetyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate
CID 118016639
ethyl 2-[[1-(4-methoxyphenyl)cyclopropyl]amino]pyrimidine-5-carboxylate
CID 129033011
ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 129033000
ethane;ethyl 2-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carboxylate
CID 145295737
ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 118016596
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-[(3-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 118016643
ethane;ethyl 2-[[1-[(3-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 144829105
ethyl 2-[[1-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate;propyl 2-chloropyrimidine-5-carboxylate
CID 145295771

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[4-(1-benzoyloxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[1-[4-(1-benzoyloxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate (CID 147620478) is ethyl 2-[[1-[4-(1-benzoyloxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[4-(1-benzoyloxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[1-[4-(1-benzoyloxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC2(c3ccc(C4=CCN(OC(=O)c5ccccc5)CC4)cc3)CCC2)nc1.
What is the InChIKey of ethyl 2-[[1-[4-(1-benzoyloxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate?
The InChIKey is GDTPTPPBBSUUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-2-36-26(34)24-19-30-28(31-20-24)32-29(15-6-16-29)25-11-9-21(10-12-25)22-13-17-33(18-14-22)37-27(35)23-7-4-3-5-8-23/h3-5,7-13,19-20H,2,6,14-18H2,1H3,(H,30,31,32).
What are the key properties of ethyl 2-[[1-[4-(1-benzoyloxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate?
ethyl 2-[[1-[4-(1-benzoyloxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[4-(1-benzoyloxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 147620478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).