ethyl 4-[[5-[6-(2-chlorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]piperidine-1-carboxylate

C26H33ClN6O2S — CID 59177718

IUPACethyl 4-[[5-[6-(2-chlorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Cc2ncc(-c3cc(-c4ccccc4Cl)nc(NCCN(C)C)n3)s2)CC1
InChIInChI=1S/C26H33ClN6O2S/c1-4-35-26(34)33-12-9-18(10-13-33)15-24-29-17-23(36-24)22-16-21(19-7-5-6-8-20(19)27)30-25(31-22)28-11-14-32(2)3/h5-8,16-18H,4,9-15H2,1-3H3,(H,28,30,31)
InChIKeyISCGFXZGWGFFQG-UHFFFAOYSA-N
MW529.11 g/mol
LogP5.30
Rot. Bonds9

About ethyl 4-[[5-[6-(2-chlorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]piperidine-1-carboxylate

ethyl 4-[[5-[6-(2-chlorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]piperidine-1-carboxylate (PubChem CID 59177718) has the molecular formula C26H33ClN6O2S and a molecular weight of 529.11 g/mol. Its IUPAC name is ethyl 4-[[5-[6-(2-chlorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-[6-(2-chlorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]piperidine-1-carboxylate
PubChem CID59177718
Molecular FormulaC26H33ClN6O2S
Molecular Weight529.11 g/mol
Exact Mass528.21
IUPAC Nameethyl 4-[[5-[6-(2-chlorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Cc2ncc(-c3cc(-c4ccccc4Cl)nc(NCCN(C)C)n3)s2)CC1
InChIInChI=1S/C26H33ClN6O2S/c1-4-35-26(34)33-12-9-18(10-13-33)15-24-29-17-23(36-24)22-16-21(19-7-5-6-8-20(19)27)30-25(31-22)28-11-14-32(2)3/h5-8,16-18H,4,9-15H2,1-3H3,(H,28,30,31)
InChIKeyISCGFXZGWGFFQG-UHFFFAOYSA-N
XLogP5.30
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.11
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[5-[6-(2-chlorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

Isobutyl 4-(6-((5-((2-chloro-6-methylphenyl)carbamoyl)thiazol-2-yl)amino)-2-methylpyrimidin-4-yl)-piperazine-1-carboxylate (3f)
CID 126961584
N1-(4-(2-chlorophenyl)-6-(2-(isopropylamino)thiazol-5-yl)pyrimidin-2-yl)-N2,N2-dimethylethane-1,2-diamine
CID 52949671
2-(4-(2-Chlorophenyl)-6-(2-(isopropylamino)thiazol-5-yl)pyrimidin-2-ylamino)ethanol
CID 52941157
5-(6-(2-Chloro-4-fluorophenyl)-2-(pyridin-2-yl)pyrimidin-4-yl)-n-propylthiazol-2-amine
CID 52941393
5-(6-(2-Chlorophenyl)-2-(pyridin-2-yl)pyrimidin-4-yl)thiazol-2-amine
CID 52941436
5-(6-(2-Chlorophenyl)pyrimidin-4-yl)-n-isopropylthiazol-2-amine
CID 52941551
5-(2-(2-Chlorophenyl)pyrimidin-4-yl)-n-isopropylthiazol-2-amine
CID 52942573
5-(6-(2-Chlorophenyl)-2-(pyridin-2-yl)pyrimidin-4-yl)-n-isopropylthiazol-2-amine
CID 52942728
5-(6-(2-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl)-N-isopropylthiazol-2-amine
CID 52942781
5-(6-(2-Chlorophenyl)-2-(pyridin-2-yl)pyrimidin-4-yl)-n-ethylthiazol-2-amine
CID 52943899
5-(6-(2-Chlorophenyl)-2-(pyridin-2-yl)pyrimidin-4-yl)-n-cyclobutylthiazol-2-amine
CID 52943906
5-(2-amino-6-(2-chlorophenyl)pyrimidin-4-yl)-N-isopropylthiazol-2-amine
CID 52943970

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[6-(2-chlorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-[6-(2-chlorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]piperidine-1-carboxylate (CID 59177718) is ethyl 4-[[5-[6-(2-chlorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-[6-(2-chlorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-[6-(2-chlorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(Cc2ncc(-c3cc(-c4ccccc4Cl)nc(NCCN(C)C)n3)s2)CC1.
What is the InChIKey of ethyl 4-[[5-[6-(2-chlorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]piperidine-1-carboxylate?
The InChIKey is ISCGFXZGWGFFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O2S/c1-4-35-26(34)33-12-9-18(10-13-33)15-24-29-17-23(36-24)22-16-21(19-7-5-6-8-20(19)27)30-25(31-22)28-11-14-32(2)3/h5-8,16-18H,4,9-15H2,1-3H3,(H,28,30,31).
What are the key properties of ethyl 4-[[5-[6-(2-chlorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]piperidine-1-carboxylate?
ethyl 4-[[5-[6-(2-chlorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]piperidine-1-carboxylate has a molecular weight of 529.11 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[6-(2-chlorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 59177718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).