[(2S)-3-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-hydroxypropyl] butanoate

C25H35ClN4O3 — CID 93226361

IUPAC[(2S)-3-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@@H](O)CN1CCN(c2nc(C)nc(CC)c2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H35ClN4O3/c1-4-6-24(32)33-17-21(31)16-29-11-13-30(14-12-29)25-22(23(5-2)27-18(3)28-25)15-19-7-9-20(26)10-8-19/h7-10,21,31H,4-6,11-17H2,1-3H3/t21-/m0/s1
InChIKeyKTFRADLYIVUBOR-NRFANRHFSA-N
MW475.03 g/mol
LogP3.42
Rot. Bonds10

About [(2S)-3-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-hydroxypropyl] butanoate

[(2S)-3-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-hydroxypropyl] butanoate (PubChem CID 93226361) has the molecular formula C25H35ClN4O3 and a molecular weight of 475.03 g/mol. Its IUPAC name is [(2S)-3-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[(2S)-3-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-hydroxypropyl] butanoate
PubChem CID93226361
Molecular FormulaC25H35ClN4O3
Molecular Weight475.03 g/mol
Exact Mass474.24
IUPAC Name[(2S)-3-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@@H](O)CN1CCN(c2nc(C)nc(CC)c2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H35ClN4O3/c1-4-6-24(32)33-17-21(31)16-29-11-13-30(14-12-29)25-22(23(5-2)27-18(3)28-25)15-19-7-9-20(26)10-8-19/h7-10,21,31H,4-6,11-17H2,1-3H3/t21-/m0/s1
InChIKeyKTFRADLYIVUBOR-NRFANRHFSA-N
XLogP3.42
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.03
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 46029720
1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 42844424
(2R)-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 93226293
1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 46029681
1-butoxy-3-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol
CID 46029694
1-[4-[6-ethyl-5-[(4-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylpropoxy)propan-2-ol
CID 46029724
(2S)-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol
CID 93226305
[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 4617354
(2S)-1-[4-[6-ethyl-5-[(2-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]pentan-2-ol
CID 93226406
N-(4-bromophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 1029964
2,2-dichloro-1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 1029555
(2R)-1-[4-[5-[(2-chloro-6-fluorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol
CID 93226440

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-hydroxypropyl] butanoate?
The IUPAC name of [(2S)-3-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-hydroxypropyl] butanoate (CID 93226361) is [(2S)-3-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [(2S)-3-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-hydroxypropyl] butanoate?
The canonical SMILES for [(2S)-3-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-hydroxypropyl] butanoate is CCCC(=O)OC[C@@H](O)CN1CCN(c2nc(C)nc(CC)c2Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of [(2S)-3-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-hydroxypropyl] butanoate?
The InChIKey is KTFRADLYIVUBOR-NRFANRHFSA-N. The full InChI is InChI=1S/C25H35ClN4O3/c1-4-6-24(32)33-17-21(31)16-29-11-13-30(14-12-29)25-22(23(5-2)27-18(3)28-25)15-19-7-9-20(26)10-8-19/h7-10,21,31H,4-6,11-17H2,1-3H3/t21-/m0/s1.
What are the key properties of [(2S)-3-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-hydroxypropyl] butanoate?
[(2S)-3-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-hydroxypropyl] butanoate has a molecular weight of 475.03 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 93226361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).