ethane;ethyl 2-[[1-(2,3-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate

C19H23F2N3O2 — CID 145295552

IUPACethane;ethyl 2-[[1-(2,3-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
SMILESCC.CCOC(=O)c1cnc(NC2(c3cccc(F)c3F)CCC2)nc1
InChIInChI=1S/C17H17F2N3O2.C2H6/c1-2-24-15(23)11-9-20-16(21-10-11)22-17(7-4-8-17)12-5-3-6-13(18)14(12)19;1-2/h3,5-6,9-10H,2,4,7-8H2,1H3,(H,20,21,22);1-2H3
InChIKeyDPIXQICDRDQSFD-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.45
Rot. Bonds5

About ethane;ethyl 2-[[1-(2,3-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate

ethane;ethyl 2-[[1-(2,3-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate (PubChem CID 145295552) has the molecular formula C19H23F2N3O2 and a molecular weight of 363.41 g/mol. Its IUPAC name is ethane;ethyl 2-[[1-(2,3-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 2-[[1-(2,3-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
PubChem CID145295552
Molecular FormulaC19H23F2N3O2
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Nameethane;ethyl 2-[[1-(2,3-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
SMILESCC.CCOC(=O)c1cnc(NC2(c3cccc(F)c3F)CCC2)nc1
InChIInChI=1S/C17H17F2N3O2.C2H6/c1-2-24-15(23)11-9-20-16(21-10-11)22-17(7-4-8-17)12-5-3-6-13(18)14(12)19;1-2/h3,5-6,9-10H,2,4,7-8H2,1H3,(H,20,21,22);1-2H3
InChIKeyDPIXQICDRDQSFD-UHFFFAOYSA-N
XLogP4.45
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 129033012
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-(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-methoxyphenyl)cyclopropyl]amino]pyrimidine-5-carboxylate
CID 129033011
ethyl 2-[(1-acetyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxylate
CID 118016639
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
ethyl 2-[[1-[(3-fluorophenyl)carbamoyl]-4-phenylpiperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 118016643
1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidin-5-yl]ethanone
CID 163957565
ethyl 8-fluoroquinoline-3-carboxylate
CID 15525332

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[[1-(2,3-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate?
The IUPAC name of ethane;ethyl 2-[[1-(2,3-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate (CID 145295552) is ethane;ethyl 2-[[1-(2,3-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethane;ethyl 2-[[1-(2,3-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethane;ethyl 2-[[1-(2,3-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate is CC.CCOC(=O)c1cnc(NC2(c3cccc(F)c3F)CCC2)nc1.
What is the InChIKey of ethane;ethyl 2-[[1-(2,3-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate?
The InChIKey is DPIXQICDRDQSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O2.C2H6/c1-2-24-15(23)11-9-20-16(21-10-11)22-17(7-4-8-17)12-5-3-6-13(18)14(12)19;1-2/h3,5-6,9-10H,2,4,7-8H2,1H3,(H,20,21,22);1-2H3.
What are the key properties of ethane;ethyl 2-[[1-(2,3-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate?
ethane;ethyl 2-[[1-(2,3-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[[1-(2,3-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 145295552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).