methyl 2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoate

C17H18F2N4O2 — CID 18469248

IUPACmethyl 2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(Nc3ncccn3)CC2)c(F)c1F
InChIInChI=1S/C17H18F2N4O2/c1-25-16(24)12-3-4-13(15(19)14(12)18)23-9-5-11(6-10-23)22-17-20-7-2-8-21-17/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,20,21,22)
InChIKeySEUIOXAGQOUHFX-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.62
Rot. Bonds4

About methyl 2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoate

methyl 2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoate (PubChem CID 18469248) has the molecular formula C17H18F2N4O2 and a molecular weight of 348.35 g/mol. Its IUPAC name is methyl 2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoate
PubChem CID18469248
Molecular FormulaC17H18F2N4O2
Molecular Weight348.35 g/mol
Exact Mass348.14
IUPAC Namemethyl 2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(Nc3ncccn3)CC2)c(F)c1F
InChIInChI=1S/C17H18F2N4O2/c1-25-16(24)12-3-4-13(15(19)14(12)18)23-9-5-11(6-10-23)22-17-20-7-2-8-21-17/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,20,21,22)
InChIKeySEUIOXAGQOUHFX-UHFFFAOYSA-N
XLogP2.62
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(2-fluorophenyl)piperidin-4-yl]pyrimidin-2-amine
CID 141014633
4-[(2S)-2-amino-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoyl]oxysulfonylbenzoic acid
CID 87099860
(2S)-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(sulfonylamino)propanoic acid;phenol
CID 87099965
methyl 4-(3,5-dimethylpiperazin-1-yl)-2,3-difluorobenzoate
CID 79841564
methyl 2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzoate
CID 174254701
amino 3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate
CID 18469279
methyl 2-(cyclopropylamino)pyridine-3-carboxylate
CID 60722666
3-amino-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
CID 66672209
methyl 4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-difluorobenzoate
CID 103577467
methyl 3-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-4-carboxylate
CID 156518071
(4-chloro-2,3-difluorophenyl)-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone
CID 166278451
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoate?
The IUPAC name of methyl 2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoate (CID 18469248) is methyl 2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoate?
The canonical SMILES for methyl 2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoate is COC(=O)c1ccc(N2CCC(Nc3ncccn3)CC2)c(F)c1F.
What is the InChIKey of methyl 2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoate?
The InChIKey is SEUIOXAGQOUHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O2/c1-25-16(24)12-3-4-13(15(19)14(12)18)23-9-5-11(6-10-23)22-17-20-7-2-8-21-17/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,20,21,22).
What are the key properties of methyl 2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoate?
methyl 2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoate has a molecular weight of 348.35 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoate is sourced from PubChem (CID 18469248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).