ethyl 2-[[1-(4-bromophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate

C17H18BrN3O2 — CID 129032933

IUPACethyl 2-[[1-(4-bromophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2(c3ccc(Br)cc3)CCC2)nc1
InChIInChI=1S/C17H18BrN3O2/c1-2-23-15(22)12-10-19-16(20-11-12)21-17(8-3-9-17)13-4-6-14(18)7-5-13/h4-7,10-11H,2-3,8-9H2,1H3,(H,19,20,21)
InChIKeyAKFCNRSKSAODHY-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.91
Rot. Bonds5

About ethyl 2-[[1-(4-bromophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate

ethyl 2-[[1-(4-bromophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate (PubChem CID 129032933) has the molecular formula C17H18BrN3O2 and a molecular weight of 376.25 g/mol. Its IUPAC name is ethyl 2-[[1-(4-bromophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-(4-bromophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
PubChem CID129032933
Molecular FormulaC17H18BrN3O2
Molecular Weight376.25 g/mol
Exact Mass375.06
IUPAC Nameethyl 2-[[1-(4-bromophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2(c3ccc(Br)cc3)CCC2)nc1
InChIInChI=1S/C17H18BrN3O2/c1-2-23-15(22)12-10-19-16(20-11-12)21-17(8-3-9-17)13-4-6-14(18)7-5-13/h4-7,10-11H,2-3,8-9H2,1H3,(H,19,20,21)
InChIKeyAKFCNRSKSAODHY-UHFFFAOYSA-N
XLogP3.91
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[1-(4-methoxyphenyl)cyclopropyl]amino]pyrimidine-5-carboxylate
CID 129033011
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-[4-(trifluoromethyl)phenyl]cyclopropyl]amino]pyrimidine-5-carboxylate
CID 145295737
ethyl 2-[[1-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]pyrimidine-5-carboxylate;propyl 2-chloropyrimidine-5-carboxylate
CID 145295771
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
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
ethyl 2-[[1-[2-(1H-indol-3-yl)acetyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 118016596
ethane;ethyl 2-[[1-[(3-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 144829105

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(4-bromophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[1-(4-bromophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate (CID 129032933) is ethyl 2-[[1-(4-bromophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[1-(4-bromophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[1-(4-bromophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC2(c3ccc(Br)cc3)CCC2)nc1.
What is the InChIKey of ethyl 2-[[1-(4-bromophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate?
The InChIKey is AKFCNRSKSAODHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O2/c1-2-23-15(22)12-10-19-16(20-11-12)21-17(8-3-9-17)13-4-6-14(18)7-5-13/h4-7,10-11H,2-3,8-9H2,1H3,(H,19,20,21).
What are the key properties of ethyl 2-[[1-(4-bromophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate?
ethyl 2-[[1-(4-bromophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate has a molecular weight of 376.25 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(4-bromophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 129032933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).