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

C30H36N4O3S — CID 93148015

IUPACethyl (3R)-1-[4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
SMILESCCCN(C)c1cc(-c2ccccc2)nc(SCc2ccc(C(=O)N3CCC[C@@H](C(=O)OCC)C3)cc2)n1
InChIInChI=1S/C30H36N4O3S/c1-4-17-33(3)27-19-26(23-10-7-6-8-11-23)31-30(32-27)38-21-22-13-15-24(16-14-22)28(35)34-18-9-12-25(20-34)29(36)37-5-2/h6-8,10-11,13-16,19,25H,4-5,9,12,17-18,20-21H2,1-3H3/t25-/m1/s1
InChIKeyHHEWRMKZYAXUEC-RUZDIDTESA-N
MW532.71 g/mol
LogP5.70
Rot. Bonds10

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

ethyl (3R)-1-[4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate (PubChem CID 93148015) has the molecular formula C30H36N4O3S and a molecular weight of 532.71 g/mol. Its IUPAC name is ethyl (3R)-1-[4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
PubChem CID93148015
Molecular FormulaC30H36N4O3S
Molecular Weight532.71 g/mol
Exact Mass532.25
IUPAC Nameethyl (3R)-1-[4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
SMILESCCCN(C)c1cc(-c2ccccc2)nc(SCc2ccc(C(=O)N3CCC[C@@H](C(=O)OCC)C3)cc2)n1
InChIInChI=1S/C30H36N4O3S/c1-4-17-33(3)27-19-26(23-10-7-6-8-11-23)31-30(32-27)38-21-22-13-15-24(16-14-22)28(35)34-18-9-12-25(20-34)29(36)37-5-2/h6-8,10-11,13-16,19,25H,4-5,9,12,17-18,20-21H2,1-3H3/t25-/m1/s1
InChIKeyHHEWRMKZYAXUEC-RUZDIDTESA-N
XLogP5.70
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.71
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (3R)-1-[4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[3-[[4-[cyclohexyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 83273979
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CID 42754449
ethyl (3R)-1-[5-[[4-methyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperidine-3-carboxylate
CID 93148069
ethyl (3S)-1-[5-[[4-methyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperidine-3-carboxylate
CID 93148068
ethyl 1-[4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 42754322
ethyl 1-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 4998665
4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46143733
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
ethyl 1-[4-[[4,5-dimethyl-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 75138423
ethyl (3R)-1-(2-phenylquinoline-4-carbonyl)piperidine-3-carboxylate
CID 40547748
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
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ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate (CID 93148015) is ethyl (3R)-1-[4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate is CCCN(C)c1cc(-c2ccccc2)nc(SCc2ccc(C(=O)N3CCC[C@@H](C(=O)OCC)C3)cc2)n1.
What is the InChIKey of ethyl (3R)-1-[4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate?
The InChIKey is HHEWRMKZYAXUEC-RUZDIDTESA-N. The full InChI is InChI=1S/C30H36N4O3S/c1-4-17-33(3)27-19-26(23-10-7-6-8-11-23)31-30(32-27)38-21-22-13-15-24(16-14-22)28(35)34-18-9-12-25(20-34)29(36)37-5-2/h6-8,10-11,13-16,19,25H,4-5,9,12,17-18,20-21H2,1-3H3/t25-/m1/s1.
What are the key properties of ethyl (3R)-1-[4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate?
ethyl (3R)-1-[4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate has a molecular weight of 532.71 g/mol, XLogP of 5.70, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 93148015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).