ethyl 1-[3-[[4-[cyclohexyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate

C33H40N4O3S — CID 83273979

IUPACethyl 1-[3-[[4-[cyclohexyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cccc(CSc3nc(-c4ccccc4)cc(N(C)C4CCCCC4)n3)c2)C1
InChIInChI=1S/C33H40N4O3S/c1-3-40-32(39)27-16-11-19-37(22-27)31(38)26-15-10-12-24(20-26)23-41-33-34-29(25-13-6-4-7-14-25)21-30(35-33)36(2)28-17-8-5-9-18-28/h4,6-7,10,12-15,20-21,27-28H,3,5,8-9,11,16-19,22-23H2,1-2H3
InChIKeyMZAUGKDJNOKPLQ-UHFFFAOYSA-N
MW572.78 g/mol
LogP6.62
Rot. Bonds9

About ethyl 1-[3-[[4-[cyclohexyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate

ethyl 1-[3-[[4-[cyclohexyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate (PubChem CID 83273979) has the molecular formula C33H40N4O3S and a molecular weight of 572.78 g/mol. Its IUPAC name is ethyl 1-[3-[[4-[cyclohexyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[4-[cyclohexyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
PubChem CID83273979
Molecular FormulaC33H40N4O3S
Molecular Weight572.78 g/mol
Exact Mass572.28
IUPAC Nameethyl 1-[3-[[4-[cyclohexyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cccc(CSc3nc(-c4ccccc4)cc(N(C)C4CCCCC4)n3)c2)C1
InChIInChI=1S/C33H40N4O3S/c1-3-40-32(39)27-16-11-19-37(22-27)31(38)26-15-10-12-24(20-26)23-41-33-34-29(25-13-6-4-7-14-25)21-30(35-33)36(2)28-17-8-5-9-18-28/h4,6-7,10,12-15,20-21,27-28H,3,5,8-9,11,16-19,22-23H2,1-2H3
InChIKeyMZAUGKDJNOKPLQ-UHFFFAOYSA-N
XLogP6.62
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.78
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[4-[cyclohexyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-[[4-[cyclohexyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate (CID 83273979) is ethyl 1-[3-[[4-[cyclohexyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[4-[cyclohexyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[[4-[cyclohexyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cccc(CSc3nc(-c4ccccc4)cc(N(C)C4CCCCC4)n3)c2)C1.
What is the InChIKey of ethyl 1-[3-[[4-[cyclohexyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate?
The InChIKey is MZAUGKDJNOKPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O3S/c1-3-40-32(39)27-16-11-19-37(22-27)31(38)26-15-10-12-24(20-26)23-41-33-34-29(25-13-6-4-7-14-25)21-30(35-33)36(2)28-17-8-5-9-18-28/h4,6-7,10,12-15,20-21,27-28H,3,5,8-9,11,16-19,22-23H2,1-2H3.
What are the key properties of ethyl 1-[3-[[4-[cyclohexyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate?
ethyl 1-[3-[[4-[cyclohexyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate has a molecular weight of 572.78 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[4-[cyclohexyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 83273979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).