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

C19H24ClN5O2 — CID 112875223

IUPACethyl 4-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2cc(Nc3ccccc3Cl)nc(C)n2)CC1
InChIInChI=1S/C19H24ClN5O2/c1-3-27-19(26)25-10-8-14(9-11-25)23-17-12-18(22-13(2)21-17)24-16-7-5-4-6-15(16)20/h4-7,12,14H,3,8-11H2,1-2H3,(H2,21,22,23,24)
InChIKeyQMDUTIGIBLOQQD-UHFFFAOYSA-N
MW389.89 g/mol
LogP4.21
Rot. Bonds5

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

ethyl 4-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 112875223) has the molecular formula C19H24ClN5O2 and a molecular weight of 389.89 g/mol. Its IUPAC name is ethyl 4-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID112875223
Molecular FormulaC19H24ClN5O2
Molecular Weight389.89 g/mol
Exact Mass389.16
IUPAC Nameethyl 4-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2cc(Nc3ccccc3Cl)nc(C)n2)CC1
InChIInChI=1S/C19H24ClN5O2/c1-3-27-19(26)25-10-8-14(9-11-25)23-17-12-18(22-13(2)21-17)24-16-7-5-4-6-15(16)20/h4-7,12,14H,3,8-11H2,1-2H3,(H2,21,22,23,24)
InChIKeyQMDUTIGIBLOQQD-UHFFFAOYSA-N
XLogP4.21
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.89
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112867497
ethyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 62482125
ethyl 4-[(2,6-dimethylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 60726756
ethyl 4-[[6-(3-fluoroanilino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112875235
ethyl 4-[[2-methyl-6-(2-phenylethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112873698
ethyl 4-[6-(2-chloroanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109352879
ethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate
CID 3869393
ethyl 4-[6-(2-chloroanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109160333
ethyl 4-[[3-(2-chloroanilino)-3-oxopropyl]amino]piperidine-1-carboxylate
CID 109028946
ethyl 4-[[5-(2-methylanilino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 112956941
[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367377
ethyl 4-(2-ethoxyanilino)piperidine-1-carboxylate
CID 43758190

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 112875223) is ethyl 4-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2cc(Nc3ccccc3Cl)nc(C)n2)CC1.
What is the InChIKey of ethyl 4-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is QMDUTIGIBLOQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O2/c1-3-27-19(26)25-10-8-14(9-11-25)23-17-12-18(22-13(2)21-17)24-16-7-5-4-6-15(16)20/h4-7,12,14H,3,8-11H2,1-2H3,(H2,21,22,23,24).
What are the key properties of ethyl 4-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 389.89 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 112875223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).