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

C17H19ClN4O2S — CID 3438742

IUPAC4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESCN1CCN(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
LogP2.87
Rot. Bonds5

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

4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 3438742) has the molecular formula C17H19ClN4O2S and a molecular weight of 378.89 g/mol. Its IUPAC name is 4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
PubChem CID3438742
Molecular FormulaC17H19ClN4O2S
Molecular Weight378.89 g/mol
Exact Mass378.09
IUPAC Name4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESCN1CCN(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
XLogP2.87
TPSA69.56 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 ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42753822
[4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4560678
N-(1-benzylpiperidin-4-yl)-4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 3465247
4-[[4-chloro-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 7431574
N-benzyl-4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42754398
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-propylbenzamide
CID 3901694
[4-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 4593645
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butylbenzamide
CID 42766288
[4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 5240089
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 42766290
[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-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 3902398

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid (CID 3438742) is 4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid is CN1CCN(c2cc(Cl)nc(SCc3ccc(C(=O)O)cc3)n2)CC1.
What is the InChIKey of 4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
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-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 378.89 g/mol, XLogP of 2.87, 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-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 3438742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).