ethyl 1-[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate

C22H27ClN4O3S — CID 42754449

IUPACethyl 1-[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(CSc3nc(Cl)cc(N(C)C)n3)cc2)C1
InChIInChI=1S/C22H27ClN4O3S/c1-4-30-21(29)17-6-5-11-27(13-17)20(28)16-9-7-15(8-10-16)14-31-22-24-18(23)12-19(25-22)26(2)3/h7-10,12,17H,4-6,11,13-14H2,1-3H3
InChIKeyVVVWVWKRDOWLMS-UHFFFAOYSA-N
MW463.00 g/mol
LogP3.90
Rot. Bonds7

About ethyl 1-[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate

ethyl 1-[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate (PubChem CID 42754449) has the molecular formula C22H27ClN4O3S and a molecular weight of 463.00 g/mol. Its IUPAC name is ethyl 1-[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
PubChem CID42754449
Molecular FormulaC22H27ClN4O3S
Molecular Weight463.00 g/mol
Exact Mass462.15
IUPAC Nameethyl 1-[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc(CSc3nc(Cl)cc(N(C)C)n3)cc2)C1
InChIInChI=1S/C22H27ClN4O3S/c1-4-30-21(29)17-6-5-11-27(13-17)20(28)16-9-7-15(8-10-16)14-31-22-24-18(23)12-19(25-22)26(2)3/h7-10,12,17H,4-6,11,13-14H2,1-3H3
InChIKeyVVVWVWKRDOWLMS-UHFFFAOYSA-N
XLogP3.90
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 42754322
[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone
CID 5097944
ethyl (3R)-1-[4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 93148015
ethyl 1-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 4998665
ethyl 1-[4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 5165913
ethyl (3S)-1-[5-[[4-methyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperidine-3-carboxylate
CID 93148068
ethyl (3R)-1-[5-[[4-methyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperidine-3-carboxylate
CID 93148069
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788
ethyl 4-[4-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperazine-1-carboxylate
CID 5135578
ethyl (3R)-1-(4-propan-2-ylbenzoyl)piperidine-3-carboxylate
CID 2385973
ethyl 1-[3-[[4-[cyclohexyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 83273979
ethyl 1-[3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 42764728

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate (CID 42754449) is ethyl 1-[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc(CSc3nc(Cl)cc(N(C)C)n3)cc2)C1.
What is the InChIKey of ethyl 1-[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate?
The InChIKey is VVVWVWKRDOWLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3S/c1-4-30-21(29)17-6-5-11-27(13-17)20(28)16-9-7-15(8-10-16)14-31-22-24-18(23)12-19(25-22)26(2)3/h7-10,12,17H,4-6,11,13-14H2,1-3H3.
What are the key properties of ethyl 1-[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate?
ethyl 1-[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate has a molecular weight of 463.00 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 42754449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).