3-[[4-(4-benzylpiperazin-1-yl)-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]benzoic acid

C27H32N4O2S — CID 46142807

IUPAC3-[[4-(4-benzylpiperazin-1-yl)-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESCC(C)(C)c1cc(N2CCN(Cc3ccccc3)CC2)nc(SCc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C27H32N4O2S/c1-27(2,3)23-17-24(31-14-12-30(13-15-31)18-20-8-5-4-6-9-20)29-26(28-23)34-19-21-10-7-11-22(16-21)25(32)33/h4-11,16-17H,12-15,18-19H2,1-3H3,(H,32,33)
InChIKeyOVKYBSOEJIWNSO-UHFFFAOYSA-N
MW476.65 g/mol
LogP5.09
Rot. Bonds7

About 3-[[4-(4-benzylpiperazin-1-yl)-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]benzoic acid

3-[[4-(4-benzylpiperazin-1-yl)-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 46142807) has the molecular formula C27H32N4O2S and a molecular weight of 476.65 g/mol. Its IUPAC name is 3-[[4-(4-benzylpiperazin-1-yl)-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(4-benzylpiperazin-1-yl)-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]benzoic acid
PubChem CID46142807
Molecular FormulaC27H32N4O2S
Molecular Weight476.65 g/mol
Exact Mass476.22
IUPAC Name3-[[4-(4-benzylpiperazin-1-yl)-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESCC(C)(C)c1cc(N2CCN(Cc3ccccc3)CC2)nc(SCc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C27H32N4O2S/c1-27(2,3)23-17-24(31-14-12-30(13-15-31)18-20-8-5-4-6-9-20)29-26(28-23)34-19-21-10-7-11-22(16-21)25(32)33/h4-11,16-17H,12-15,18-19H2,1-3H3,(H,32,33)
InChIKeyOVKYBSOEJIWNSO-UHFFFAOYSA-N
XLogP5.09
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42823799
3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 3623060
[3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 4664451
[3-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
CID 46147976
3-[(4-tert-butyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(cyclopropylmethyl)benzamide
CID 42832534
3-[[4-(4-benzylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 42824600
3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 42765075
3-[[4-(4-benzylpiperazin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42824807
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-propylbenzamide
CID 3901694
4-tert-butyl-2-methylsulfanyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrimidine
CID 163354158
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butylbenzamide
CID 42766288
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 42766290

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-benzylpiperazin-1-yl)-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[4-(4-benzylpiperazin-1-yl)-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]benzoic acid (CID 46142807) is 3-[[4-(4-benzylpiperazin-1-yl)-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[[4-(4-benzylpiperazin-1-yl)-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[4-(4-benzylpiperazin-1-yl)-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]benzoic acid is CC(C)(C)c1cc(N2CCN(Cc3ccccc3)CC2)nc(SCc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[4-(4-benzylpiperazin-1-yl)-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is OVKYBSOEJIWNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2S/c1-27(2,3)23-17-24(31-14-12-30(13-15-31)18-20-8-5-4-6-9-20)29-26(28-23)34-19-21-10-7-11-22(16-21)25(32)33/h4-11,16-17H,12-15,18-19H2,1-3H3,(H,32,33).
What are the key properties of 3-[[4-(4-benzylpiperazin-1-yl)-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]benzoic acid?
3-[[4-(4-benzylpiperazin-1-yl)-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 476.65 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-benzylpiperazin-1-yl)-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 46142807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).