4-[[4-chloro-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate

C17H19ClN4O2S — CID 7431574

IUPAC4-[[4-chloro-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate
SMILESC[NH+]1CCN(c2cc(Cl)nc(SCc3ccc(C(=O)[O-])cc3)n2)CC1
InChIInChI=1S/C17H19ClN4O2S/c1-21-6-8-22(9-7-21)15-10-14(18)19-17(20-15)25-11-12-2-4-13(5-3-12)16(23)24/h2-5,10H,6-9,11H2,1H3,(H,23,24)
InChIKeyDWLQFKRUAVSQGC-UHFFFAOYSA-N
MW378.89 g/mol
LogP0.12
Rot. Bonds5

About 4-[[4-chloro-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate

4-[[4-chloro-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate (PubChem CID 7431574) has the molecular formula C17H19ClN4O2S and a molecular weight of 378.89 g/mol. Its IUPAC name is 4-[[4-chloro-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Name4-[[4-chloro-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate
PubChem CID7431574
Molecular FormulaC17H19ClN4O2S
Molecular Weight378.89 g/mol
Exact Mass378.09
IUPAC Name4-[[4-chloro-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate
SMILESC[NH+]1CCN(c2cc(Cl)nc(SCc3ccc(C(=O)[O-])cc3)n2)CC1
InChIInChI=1S/C17H19ClN4O2S/c1-21-6-8-22(9-7-21)15-10-14(18)19-17(20-15)25-11-12-2-4-13(5-3-12)16(23)24/h2-5,10H,6-9,11H2,1H3,(H,23,24)
InChIKeyDWLQFKRUAVSQGC-UHFFFAOYSA-N
XLogP0.12
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.89
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-chloro-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 3438742
4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42753822
[4-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 4593645
4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 5028224
ethyl 4-[4-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperazine-1-carboxylate
CID 5135578
[4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
CID 5023451
[4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone
CID 1055637
4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-ethoxybenzamide
CID 4039308
[4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 5240089
[4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 42765119
N-benzyl-4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42754398
4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]-N-(2-fluorophenyl)benzamide
CID 42754315

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of 4-[[4-chloro-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate (CID 7431574) is 4-[[4-chloro-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for 4-[[4-chloro-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for 4-[[4-chloro-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate is C[NH+]1CCN(c2cc(Cl)nc(SCc3ccc(C(=O)[O-])cc3)n2)CC1.
What is the InChIKey of 4-[[4-chloro-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate?
The InChIKey is DWLQFKRUAVSQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2S/c1-21-6-8-22(9-7-21)15-10-14(18)19-17(20-15)25-11-12-2-4-13(5-3-12)16(23)24/h2-5,10H,6-9,11H2,1H3,(H,23,24).
What are the key properties of 4-[[4-chloro-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate?
4-[[4-chloro-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate has a molecular weight of 378.89 g/mol, XLogP of 0.12, 5 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-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 7431574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).