4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid

C18H21ClN4O2S — CID 42753822

IUPAC4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESCCN1CCN(c2cc(Cl)nc(SCc3ccc(C(=O)O)cc3)n2)CC1
InChIInChI=1S/C18H21ClN4O2S/c1-2-22-7-9-23(10-8-22)16-11-15(19)20-18(21-16)26-12-13-3-5-14(6-4-13)17(24)25/h3-6,11H,2,7-10,12H2,1H3,(H,24,25)
InChIKeyKXRHLIZSJOTXHO-UHFFFAOYSA-N
MW392.91 g/mol
LogP3.26
Rot. Bonds6

About 4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid

4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 42753822) has the molecular formula C18H21ClN4O2S and a molecular weight of 392.91 g/mol. Its IUPAC name is 4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
PubChem CID42753822
Molecular FormulaC18H21ClN4O2S
Molecular Weight392.91 g/mol
Exact Mass392.11
IUPAC Name4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESCCN1CCN(c2cc(Cl)nc(SCc3ccc(C(=O)O)cc3)n2)CC1
InChIInChI=1S/C18H21ClN4O2S/c1-2-22-7-9-23(10-8-22)16-11-15(19)20-18(21-16)26-12-13-3-5-14(6-4-13)17(24)25/h3-6,11H,2,7-10,12H2,1H3,(H,24,25)
InChIKeyKXRHLIZSJOTXHO-UHFFFAOYSA-N
XLogP3.26
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid with MolForge

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Related Compounds

4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 3438742
N-benzyl-4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42754398
[4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 42765119
4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 5028224
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-propylbenzamide
CID 3901694
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butylbenzamide
CID 42766288
4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide
CID 3633113
[3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 4045647
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 42766290
4-[[4-chloro-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 7431574
[4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 5131616
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(3,4-dimethylphenyl)benzamide
CID 4313402

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid (CID 42753822) is 4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid is CCN1CCN(c2cc(Cl)nc(SCc3ccc(C(=O)O)cc3)n2)CC1.
What is the InChIKey of 4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is KXRHLIZSJOTXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2S/c1-2-22-7-9-23(10-8-22)16-11-15(19)20-18(21-16)26-12-13-3-5-14(6-4-13)17(24)25/h3-6,11H,2,7-10,12H2,1H3,(H,24,25).
What are the key properties of 4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 392.91 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 42753822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).