ethyl 2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboxylate

C16H15F2N3O2 — CID 169273988

IUPACethyl 2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2Cc3cc(F)c(F)cc3C2)nc1
InChIInChI=1S/C16H15F2N3O2/c1-2-23-15(22)11-7-19-16(20-8-11)21-12-3-9-5-13(17)14(18)6-10(9)4-12/h5-8,12H,2-4H2,1H3,(H,19,20,21)
InChIKeyCBJFHTFFERQTCX-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.51
Rot. Bonds4

About ethyl 2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboxylate

ethyl 2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboxylate (PubChem CID 169273988) has the molecular formula C16H15F2N3O2 and a molecular weight of 319.31 g/mol. Its IUPAC name is ethyl 2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboxylate
PubChem CID169273988
Molecular FormulaC16H15F2N3O2
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Nameethyl 2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2Cc3cc(F)c(F)cc3C2)nc1
InChIInChI=1S/C16H15F2N3O2/c1-2-23-15(22)11-7-19-16(20-8-11)21-12-3-9-5-13(17)14(18)6-10(9)4-12/h5-8,12H,2-4H2,1H3,(H,19,20,21)
InChIKeyCBJFHTFFERQTCX-UHFFFAOYSA-N
XLogP2.51
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3-azabicyclo[3.1.0]hexan-6-ylamino)pyrimidine-5-carboxylate
CID 59367592
ethyl 2-(9H-fluoren-9-ylamino)pyrimidine-5-carboxylate
CID 67679226
ethyl 5-fluoro-6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate
CID 68966499
ethyl 2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 129033012
ethyl 4-amino-3,5-difluorobenzoate
CID 90041574
ethyl 8-fluoroquinoline-3-carboxylate
CID 15525332
ethyl 2-[4-(methylamino)piperidin-1-yl]pyrimidine-5-carboxylate
CID 142804810
ethane;ethyl 2-[[1-(2,3-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 145295552
ethyl 2-[[2-(cyclohexylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109250634
ethyl 2-(cyclopropylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 102972606
[2-[(5-ethoxy-2,3-dihydro-1H-inden-2-yl)amino]pyrimidin-5-yl]-(1,3-oxazinan-3-yl)methanone
CID 154933185
ethyl 7-(dimethylamino)-6-fluoroquinoline-3-carboxylate
CID 129247650

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboxylate (CID 169273988) is ethyl 2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC2Cc3cc(F)c(F)cc3C2)nc1.
What is the InChIKey of ethyl 2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboxylate?
The InChIKey is CBJFHTFFERQTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O2/c1-2-23-15(22)11-7-19-16(20-8-11)21-12-3-9-5-13(17)14(18)6-10(9)4-12/h5-8,12H,2-4H2,1H3,(H,19,20,21).
What are the key properties of ethyl 2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboxylate?
ethyl 2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboxylate has a molecular weight of 319.31 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 169273988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).