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

C17H17F2N3O2 — CID 129033012

IUPACethyl 2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2(c3ccc(F)cc3F)CCC2)nc1
InChIInChI=1S/C17H17F2N3O2/c1-2-24-15(23)11-9-20-16(21-10-11)22-17(6-3-7-17)13-5-4-12(18)8-14(13)19/h4-5,8-10H,2-3,6-7H2,1H3,(H,20,21,22)
InChIKeyGVKARDCKWZEIOK-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.42
Rot. Bonds5

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

ethyl 2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate (PubChem CID 129033012) has the molecular formula C17H17F2N3O2 and a molecular weight of 333.34 g/mol. Its IUPAC name is ethyl 2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
PubChem CID129033012
Molecular FormulaC17H17F2N3O2
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Nameethyl 2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2(c3ccc(F)cc3F)CCC2)nc1
InChIInChI=1S/C17H17F2N3O2/c1-2-24-15(23)11-9-20-16(21-10-11)22-17(6-3-7-17)13-5-4-12(18)8-14(13)19/h4-5,8-10H,2-3,6-7H2,1H3,(H,20,21,22)
InChIKeyGVKARDCKWZEIOK-UHFFFAOYSA-N
XLogP3.42
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidin-5-yl]ethanone
CID 163957565
ethane;ethyl 2-[[1-(2,3-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 145295552
ethyl 2-[[1-(4-bromophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 129032933
ethyl 2-[[1-(1,3-benzodioxol-5-yl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 129033000
ethyl 2-[(1-phenylcyclopropyl)amino]pyrimidine-5-carboxylate;molecular hydrogen
CID 145295764
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 6-[(2,4-difluorophenyl)methylamino]pyridine-3-carboxylate
CID 62048016
1-(2,4-difluorophenyl)cyclopropan-1-amine;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]pyrimidine-5-carboxylate;hydrochloride
CID 158097118
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-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate (CID 129033012) is ethyl 2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC2(c3ccc(F)cc3F)CCC2)nc1.
What is the InChIKey of ethyl 2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate?
The InChIKey is GVKARDCKWZEIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O2/c1-2-24-15(23)11-9-20-16(21-10-11)22-17(6-3-7-17)13-5-4-12(18)8-14(13)19/h4-5,8-10H,2-3,6-7H2,1H3,(H,20,21,22).
What are the key properties of ethyl 2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate?
ethyl 2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate has a molecular weight of 333.34 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 129033012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).