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

C26H35ClN4O3S — CID 42764728

IUPACethyl 1-[3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate
SMILESCCCN(CCC)c1cc(Cl)nc(SCc2cccc(C(=O)N3CCC(C(=O)OCC)CC3)c2)n1
InChIInChI=1S/C26H35ClN4O3S/c1-4-12-30(13-5-2)23-17-22(27)28-26(29-23)35-18-19-8-7-9-21(16-19)24(32)31-14-10-20(11-15-31)25(33)34-6-3/h7-9,16-17,20H,4-6,10-15,18H2,1-3H3
InChIKeyPTDQPDVLTAZJMU-UHFFFAOYSA-N
MW519.11 g/mol
LogP5.46
Rot. Bonds11

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

ethyl 1-[3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate (PubChem CID 42764728) has the molecular formula C26H35ClN4O3S and a molecular weight of 519.11 g/mol. Its IUPAC name is ethyl 1-[3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate
PubChem CID42764728
Molecular FormulaC26H35ClN4O3S
Molecular Weight519.11 g/mol
Exact Mass518.21
IUPAC Nameethyl 1-[3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate
SMILESCCCN(CCC)c1cc(Cl)nc(SCc2cccc(C(=O)N3CCC(C(=O)OCC)CC3)c2)n1
InChIInChI=1S/C26H35ClN4O3S/c1-4-12-30(13-5-2)23-17-22(27)28-26(29-23)35-18-19-8-7-9-21(16-19)24(32)31-14-10-20(11-15-31)25(33)34-6-3/h7-9,16-17,20H,4-6,10-15,18H2,1-3H3
InChIKeyPTDQPDVLTAZJMU-UHFFFAOYSA-N
XLogP5.46
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.11
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

[3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 5240087
ethyl 1-[3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 5221962
ethyl 1-[3-(chloromethyl)benzoyl]piperidine-4-carboxylate
CID 43156402
ethyl 1-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 4998665
1-[4-[3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 42754247
(4-benzylpiperidin-1-yl)-[3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]methanone
CID 42768707
ethyl 1-[4-[[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 3452767
ethyl 1-[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 42754449
[3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 42660444
ethyl 1-[3-[(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate
CID 143311863
1-[4-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 3916699
ethyl 1-[3-[[4-[cyclohexyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 83273979

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate (CID 42764728) is ethyl 1-[3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate is CCCN(CCC)c1cc(Cl)nc(SCc2cccc(C(=O)N3CCC(C(=O)OCC)CC3)c2)n1.
What is the InChIKey of ethyl 1-[3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate?
The InChIKey is PTDQPDVLTAZJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O3S/c1-4-12-30(13-5-2)23-17-22(27)28-26(29-23)35-18-19-8-7-9-21(16-19)24(32)31-14-10-20(11-15-31)25(33)34-6-3/h7-9,16-17,20H,4-6,10-15,18H2,1-3H3.
What are the key properties of ethyl 1-[3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate?
ethyl 1-[3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate has a molecular weight of 519.11 g/mol, XLogP of 5.46, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 42764728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).