ethyl 4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate

C19H24FN5O2 — CID 112923261

IUPACethyl 4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc(C)cc(Nc3cccc(F)c3)n2)CC1
InChIInChI=1S/C19H24FN5O2/c1-3-27-19(26)25-9-7-15(8-10-25)23-18-21-13(2)11-17(24-18)22-16-6-4-5-14(20)12-16/h4-6,11-12,15H,3,7-10H2,1-2H3,(H2,21,22,23,24)
InChIKeyLHSKDDXNJDZMBT-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.70
Rot. Bonds5

About ethyl 4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate

ethyl 4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 112923261) has the molecular formula C19H24FN5O2 and a molecular weight of 373.43 g/mol. Its IUPAC name is ethyl 4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID112923261
Molecular FormulaC19H24FN5O2
Molecular Weight373.43 g/mol
Exact Mass373.19
IUPAC Nameethyl 4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc(C)cc(Nc3cccc(F)c3)n2)CC1
InChIInChI=1S/C19H24FN5O2/c1-3-27-19(26)25-9-7-15(8-10-25)23-18-21-13(2)11-17(24-18)22-16-6-4-5-14(20)12-16/h4-6,11-12,15H,3,7-10H2,1-2H3,(H2,21,22,23,24)
InChIKeyLHSKDDXNJDZMBT-UHFFFAOYSA-N
XLogP3.70
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[6-(3-fluoroanilino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112875235
4-[[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194298
ethyl 4-[[4-methyl-6-(2-methylpropylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112908519
ethyl 4-[(2,6-dimethylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 60726756
ethyl 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112897878
ethyl 4-[(5-anilino-1,2,4-triazin-3-yl)amino]piperidine-1-carboxylate
CID 112956940
ethyl 4-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112908326
ethyl 4-[[6-[(3-fluorophenyl)carbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 109352750
ethyl 4-[[4-(3-fluoroanilino)pyridine-2-carbonyl]amino]piperidine-1-carboxylate
CID 109215860
ethyl 4-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112920180
ethyl 4-[[2-(cyclopropylamino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112907661
2-methylpropyl 4-(3-fluoroanilino)piperidine-1-carboxylate
CID 68797431

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 112923261) is ethyl 4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2nc(C)cc(Nc3cccc(F)c3)n2)CC1.
What is the InChIKey of ethyl 4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is LHSKDDXNJDZMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O2/c1-3-27-19(26)25-9-7-15(8-10-25)23-18-21-13(2)11-17(24-18)22-16-6-4-5-14(20)12-16/h4-6,11-12,15H,3,7-10H2,1-2H3,(H2,21,22,23,24).
What are the key properties of ethyl 4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 112923261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).